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Cc1ccccc1
Cc1ccccc1
Optimized 10
Cc1ccsc1Cc1ccccc1
C12H12S
MolWeight188.3
TPSA0.0
logP3.65
QED0.68
SAscore1.81
Similarity0.38
CC(CC1C=CC1)c1ccccc1
C13H16
MolWeight172.27
TPSA0.0
logP3.76
QED0.61
SAscore2.93
Similarity0.36
Cc1ccc(-c2ccccc2)c(C(=O)O)c1
C14H12O2
MolWeight212.25
TPSA37.3
logP3.36
QED0.83
SAscore1.44
Similarity0.35
Cc1ccccccccc1CC1=CC1
C15H16
MolWeight196.29
TPSA0.0
logP3.99
QED0.63
SAscore2.23
Similarity0.34
Cc1ccccc1Cc1cccnc1
C13H13N
MolWeight183.25
TPSA12.89
logP2.98
QED0.7
SAscore1.61
Similarity0.33
CC1=NC=C1Cc1ccccc1C
C12H13N
MolWeight171.24
TPSA12.36
logP2.9
QED0.65
SAscore2.51
Similarity0.33
Cc1ccccc1Cc1nncs1
C10H10N2S
MolWeight190.27
TPSA25.78
logP2.44
QED0.73
SAscore2.37
Similarity0.32
Cc1ccccc1CC(=O)c1ccc[nH]1
C13H13NO
MolWeight199.25
TPSA32.86
logP2.75
QED0.76
SAscore2.07
Similarity0.31
Cc1ccccc1Oc1ncccc1C
C13H13NO
MolWeight199.25
TPSA22.12
logP3.49
QED0.74
SAscore1.76
Similarity0.31
CCc1ccccc1CCc1ccccc1
C16H18
MolWeight210.32
TPSA0.0
logP4.03
QED0.71
SAscore1.47
Similarity0.29
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)92.14
???
Molecular Refractivity (MR)31.179
???
Volume100
???
Density0.921
???
pKa7.742
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-1.986
???
logP1.995
???
Medicinal Chemistry
QED0.459
???
SAscore1.0
???
SCscore1.281
???
Fsp30.143
???
NPscore-0.902
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
???
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 Permeability1.716
???
MDCK Permeability-3.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB62.851%
???
VD2.803
???
BBB Penetration++
???
Fu36.330%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.056
???
T1/20.018
???
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 Factors1.133
???
IGC500.001
???
LC50FM3.417
???
LC50DM8.358
???
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---
???