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C1CCC(C2CC2C[F:1])CC1.CC[F:1].c1ccccc1
C1CCC(C2CC2C[F:1])CC1.CC[F:1].c1ccccc1
Optimized 10
CCN1CC(C2CCCCC2)C1CF
C12H22FN
MolWeight199.31
TPSA3.24
logP2.86
QED0.68
SAscore3.63
Similarity0.43
CCCCOC(OCc1ccccc1)[C@@H]1C[C@H]1C1CCCCC1
C21H32O2
MolWeight316.49
TPSA18.46
logP5.56
QED0.44
SAscore3.43
Similarity0.41
CCOOc1ccc2c(c1)C(CF)CC2C1CCCCCC1
C19H27FO2
MolWeight306.42
TPSA18.46
logP5.53
QED0.4
SAscore3.65
Similarity0.35
CCS(=O)(=O)OCCc1ccccc1C1CC1C1CCCC1
C18H26O3S
MolWeight322.47
TPSA43.37
logP3.89
QED0.71
SAscore3.36
Similarity0.34
CCCO[SH](=O)(CC1CCCCC1)c1ccccc1
C16H26O2S
MolWeight282.45
TPSA26.3
logP3.98
QED0.8
SAscore3.51
Similarity0.32
CCOC(O)C1(c2cccc(F)c2)CC(C2CCCCC2)C1
C19H27FO2
MolWeight306.42
TPSA29.46
logP4.41
QED0.82
SAscore3.23
Similarity0.31
CCOCCC(=O)C1CC1C1CCC(CF)(c2ccccc2)CC1
C21H29FO2
MolWeight332.46
TPSA26.3
logP4.72
QED0.64
SAscore3.63
Similarity0.3
Cc1cc(C(F)(F)NCc2ccccc2)c(C2CCCCC2)[nH]1
C19H24F2N2
MolWeight318.41
TPSA27.82
logP5.21
QED0.73
SAscore2.72
Similarity0.3
COCCC(c1ccccc1F)C1CCCCCC1
C17H25FO
MolWeight264.38
TPSA9.23
logP4.92
QED0.69
SAscore2.61
Similarity0.29
CCOC1CC1C1CCCCC1F
C11H19FO
MolWeight186.27
TPSA9.23
logP2.94
QED0.66
SAscore3.92
Similarity0.27
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)282.42
???
Molecular Refractivity (MR)82.238
???
Volume178
???
Density1.587
???
pKa7.542
???
Check Acidbase
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nHA0
???
nHD0
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nRot2
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nRing3
???
MaxRing6
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nHet2
???
fChar0
???
nRig15
???
Flexibility0.133
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Stereo Centers2
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TPSA0.0
???
logS-5.337
???
logP5.835
???
Medicinal Chemistry
QED0.639
???
SAscore2.985
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SCscore3.47
???
Fsp30.667
???
NPscore0.371
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
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Golden TriangleAccepted
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.898
???
MDCK Permeability2.0e-05
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Pgp-inhibitor-
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.252%
???
VD7.662
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BBB Penetration+++
???
Fu33.803%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
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Excretion
CL2.102
???
T1/20.31
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
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Carcinogencity+
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Eye Corrosion---
???
Eye Irritation-
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Environmental Toxicity
Bioconcentration Factors2.971
???
IGC501.967
???
LC50FM6.556
???
LC50DM9.605
???
Tox21 Pathway
NR-AR--
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER+
???
NR-ER-LBD--
???
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 Rule1 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule1 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???