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C1CC1
C1CC1
Optimized 10
C1CCC2(CC1)CCCC2
C10H18
MolWeight138.25
TPSA0.0
logP3.51
QED0.48
SAscore2.53
Similarity0.23
CC1(CC2CCCCC2)SC1=O
C10H16OS
MolWeight184.3
TPSA17.07
logP2.99
QED0.61
SAscore3.17
Similarity0.21
O=C(O)C1CCCCCCCN1
C9H17NO2
MolWeight171.24
TPSA49.33
logP1.38
QED0.63
SAscore2.9
Similarity0.21
NC1CC2CCCCCCCC12
C11H21N
MolWeight167.3
TPSA26.02
logP2.69
QED0.59
SAscore3.66
Similarity0.2
C1CCC(C2CC2C2CC2)CC1
C12H20
MolWeight164.29
TPSA0.0
logP3.61
QED0.58
SAscore2.94
Similarity0.2
NC1C(=O)N1C1CCCCCCC1
C10H18N2O
MolWeight182.27
TPSA46.1
logP1.23
QED0.62
SAscore2.95
Similarity0.19
CCCCN1CCCCCCC1=O
C11H21NO
MolWeight183.29
TPSA20.31
logP2.58
QED0.66
SAscore1.83
Similarity0.19
O=C(CO)OCCC1CCCCC1
C10H18O3
MolWeight186.25
TPSA46.53
logP1.49
QED0.68
SAscore2.16
Similarity0.19
O=C(O)C1CCCCC1C1CCCCC1
C13H22O2
MolWeight210.32
TPSA37.3
logP3.46
QED0.76
SAscore2.82
Similarity0.16
CC(=O)NCC1CCCCCCCCC1
C13H25NO
MolWeight211.35
TPSA29.1
logP3.26
QED0.75
SAscore2.17
Similarity0.16
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)42.08
???
Molecular Refractivity (MR)13.851
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Volume55
???
Density0.765
???
pKa9.425
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing3
???
nHet0
???
fChar0
???
nRig3
???
Flexibility0.0
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Stereo Centers0
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TPSA0.0
???
logS-1.784
???
logP1.17
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Medicinal Chemistry
QED0.381
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SAscore1.014
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SCscore1.435
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Fsp31.0
???
NPscore-0.078
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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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 Permeability1.32
???
MDCK Permeability-4.3e-05
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Pgp-inhibitor-
???
Pgp-substrate+++
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HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB30.929%
???
VD2.421
???
BBB Penetration-
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Fu34.698%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL1.779
???
T1/20.044
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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+++
???
Environmental Toxicity
Bioconcentration Factors0.96
???
IGC50-1.016
???
LC50FM2.776
???
LC50DM8.137
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Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 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 Rule0 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---
???