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C1CCC(C[SH:1])C1.C1CCCC(C[I:1])CC1
C1CCC(C[SH:1])C1.C1CCCC(C[I:1])CC1
Optimized 10
ICC1CCCCCCC(CI)CCC1
C13H24I2
MolWeight434.14
TPSA0.0
logP5.61
QED0.39
SAscore3.76
Similarity0.71
ICC1CCCCC1OCC1CCCCCC1
C15H27IO
MolWeight350.28
TPSA9.23
logP4.97
QED0.4
SAscore3.21
Similarity0.6
CN1CCCCCCC(CI)CC1CC1CCCC1
C17H32IN
MolWeight377.35
TPSA3.24
logP5.27
QED0.48
SAscore3.74
Similarity0.58
IC1CCCCCC1SCC1CCCCC1
C14H25IS
MolWeight352.33
TPSA0.0
logP5.44
QED0.37
SAscore3.5
Similarity0.55
ICC1CCCCCCC1C1CCCCC1
C15H27I
MolWeight334.29
TPSA0.0
logP5.59
QED0.46
SAscore3.1
Similarity0.52
SCC1CCCCC1CCCC1CCCCC1
C16H30S
MolWeight254.48
TPSA0.0
logP5.47
QED0.62
SAscore3.2
Similarity0.52
CCC1CCCCC1CC1CCCCCCC1
C17H32
MolWeight236.44
TPSA0.0
logP5.95
QED0.57
SAscore2.94
Similarity0.52
SCC1CCCCCC1OC(S)CC1CCCC1
C15H28OS2
MolWeight288.52
TPSA9.23
logP4.72
QED0.42
SAscore3.99
Similarity0.51
OC(CC1CCCCC1)=NC1CCCCC1CS
C15H27NOS
MolWeight269.45
TPSA32.59
logP4.4
QED0.44
SAscore3.76
Similarity0.51
OC1(CS)CCCCCC1CCCC1CCCCC1
C17H32OS
MolWeight284.51
TPSA20.23
logP4.98
QED0.54
SAscore3.5
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)354.34
???
Molecular Refractivity (MR)85.89
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Volume179
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Density1.98
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pKa7.306
???
Check Acidbase
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nHA1
???
nHD1
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nRot2
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nRing2
???
MaxRing7
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nHet2
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fChar0
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nRig12
???
Flexibility0.167
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Stereo Centers0
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TPSA0.0
???
logS-6.593
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logP5.498
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Medicinal Chemistry
QED0.288
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SAscore2.605
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SCscore2.343
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Fsp31.0
???
NPscore0.16
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Lipinski RuleRejected
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Pfizer RuleRejected
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GSK RuleRejected
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Golden TriangleAccepted
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PAINS0 alert(s)
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ALARM NMR Rule2 alert(s)
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BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability0.814
???
MDCK Permeability7.7e-06
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Pgp-inhibitor+
???
Pgp-substrate---
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HIA+++
???
F20%+++
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F30%+++
???
Distribution
PPB90.154%
???
VD5.343
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BBB Penetration--
???
Fu34.981%
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Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
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CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
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Excretion
CL1.033
???
T1/20.017
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Toxicity
hERG Blockers+++
???
H-HT--
???
DILI---
???
AMES Toxicity---
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FDAMDD+
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Skin Sensitization++
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Carcinogencity---
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Eye Corrosion++
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Eye Irritation+++
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Environmental Toxicity
Bioconcentration Factors2.287
???
IGC502.063
???
LC50FM5.326
???
LC50DM6.416
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Tox21 Pathway
NR-AR---
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NR-AR-LBD---
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NR-AhR---
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NR-Aromatase--
???
NR-ER--
???
NR-ER-LBD---
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NR-PPAR-gamma--
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SR-ARE+++
???
SR-ATAD5---
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SR-HSE++
???
SR-MMP--
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule4 alert(s)
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NonGenotoxic Carcinogenicity Rule1 alert(s)
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Skin Sensitization Rule2 alert(s)
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Aquatic Toxicity Rule1 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule1 alert(s)
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FAF-Drugs4 Rule2 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???