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C/C=C/C=C/C
C/C=C/C=C/C
Optimized 10
C/C=C/C=CCOC(=O)/C=C/C=C/C
C12H16O2
MolWeight192.26
TPSA26.3
logP2.79
QED0.38
SAscore3.22
Similarity0.41
C/C=C/C=C/CCNC/C=C/C
C11H19N
MolWeight165.28
TPSA12.03
logP2.67
QED0.36
SAscore3.33
Similarity0.39
CC=CC(=O)O[C@H]1C[C@@H]1/C=C/C=C/C
C12H16O2
MolWeight192.26
TPSA26.3
logP2.63
QED0.39
SAscore4.18
Similarity0.34
C/C=C/C=CCc1ccccc1/C=C/C=C/C
C17H20
MolWeight224.35
TPSA0.0
logP4.95
QED0.62
SAscore2.94
Similarity0.33
C/C=C/C=C/C1C(=O)CC=C1C
C11H14O
MolWeight162.23
TPSA17.07
logP2.65
QED0.45
SAscore4.16
Similarity0.32
C/C=C/C=C/C=C1/C=CC=C1C
C12H14
MolWeight158.24
TPSA0.0
logP3.56
QED0.54
SAscore3.47
Similarity0.32
C=CC1=C[SH]1C/C=C/C=C/C
C10H14S
MolWeight166.29
TPSA0.0
logP3.16
QED0.48
SAscore5.54
Similarity0.31
C/C=C/C=C/[C@@H]1CCC[C@H]1COC
C12H20O
MolWeight180.29
TPSA9.23
logP3.18
QED0.6
SAscore3.83
Similarity0.29
C/C=C/C=C/Cc1cc(C/C=C/C)ccn1
C15H19N
MolWeight213.32
TPSA12.89
logP3.88
QED0.53
SAscore3.12
Similarity0.29
C/C=C/C=C/[C@H]1C(O)=CN=C1COC
C11H15NO2
MolWeight193.25
TPSA41.82
logP2.23
QED0.7
SAscore4.43
Similarity0.28
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)82.15
???
Molecular Refractivity (MR)29.628
???
Volume101
???
Density0.813
???
pKa9.958
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing0
???
MaxRing0
???
nHet0
???
fChar0
???
nRig2
???
Flexibility0.5
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Stereo Centers0
???
TPSA0.0
???
logS-2.441
???
logP2.139
???
Medicinal Chemistry
QED0.425
???
SAscore3.164
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SCscore1.521
???
Fsp30.333
???
NPscore1.003
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.518
???
MDCK Permeability-3.9e-05
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Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB33.770%
???
VD3.659
???
BBB Penetration-
???
Fu53.400%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.947
???
T1/20.04
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization+
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Carcinogencity++
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.109
???
IGC500.257
???
LC50FM4.386
???
LC50DM9.453
???
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)
???
Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule1 alert(s)
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FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???