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Cc1ccccc1
Cc1ccccc1
Optimized 10
Cc1ccccccccc1C
C12H14
MolWeight158.11
TPSA0.0
logP4.49
QED0.54
SAscore1.37
Similarity0.42
Cc1ccccc1Cc1cccc2c1C2
C15H14
MolWeight194.11
TPSA0.0
logP4.45
QED0.59
SAscore2.01
Similarity0.31
Cc1ccccc1Cc1ccccc1C(=O)O
C15H14O2
MolWeight226.1
TPSA37.3
logP3.88
QED0.87
SAscore1.6
Similarity0.28
Cc1ccccc1Cc1ccccc1N=CC1=CC1
C18H17N
MolWeight247.14
TPSA12.36
logP5.37
QED0.7
SAscore2.51
Similarity0.25
Cc1ccccc1Cc1ccccc1Cc1ccccc1
C21H20
MolWeight272.16
TPSA0.0
logP6.48
QED0.61
SAscore1.63
Similarity0.24
Cc1ccccc1Cc1ccccc1C1C=CC=CC1
C20H20
MolWeight260.16
TPSA0.0
logP6.36
QED0.71
SAscore2.81
Similarity0.23
Cc1ccccc1Cc1ccccc1OC1C=CC=CC=C1
C21H20O
MolWeight288.15
TPSA9.23
logP5.72
QED0.77
SAscore2.66
Similarity0.21
Cc1ccccc1Cc1ccccc1CC=Cc1ccc(O)o1
C21H20O2
MolWeight304.15
TPSA33.37
logP5.62
QED0.71
SAscore2.58
Similarity0.21
Cc1ccccc1Cc1ccccc1Cc1ccccc1C1C=C1
C24H22
MolWeight310.17
TPSA0.0
logP7.17
QED0.52
SAscore2.23
Similarity0.2
Cc1ccccc1Cc1ccccc1Cc1cccc2c1CC(C)C2
C25H26
MolWeight326.2
TPSA0.0
logP7.42
QED0.56
SAscore2.64
Similarity0.19
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)92.14
???
Molecular Refractivity (MR)31.179
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Volume99
???
Density0.931
???
pKa7.742
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
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nRing1
???
MaxRing6
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nHet0
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fChar0
???
nRig6
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Flexibility0.0
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Stereo Centers0
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TPSA0.0
???
logS-1.986
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logP1.995
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Medicinal Chemistry
QED0.459
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SAscore1.0
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SCscore1.281
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Fsp30.143
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NPscore-0.902
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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)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.716
???
MDCK Permeability-3.2e-05
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Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
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F20%+++
???
F30%+++
???
Distribution
PPB62.851%
???
VD2.803
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BBB Penetration++
???
Fu36.330%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
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CYP3A4 substrate+
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Excretion
CL2.056
???
T1/20.018
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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 Factors1.133
???
IGC500.001
???
LC50FM3.417
???
LC50DM8.358
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Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
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NR-Aromatase---
???
NR-ER---
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NR-ER-LBD---
???
NR-PPAR-gamma---
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SR-ARE---
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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 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---
???