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CCc1cccc2ccccc12
CCc1cccc2ccccc12
Optimized 10
CCc1cccccccc2ccccc12
C16H16
MolWeight208.13
TPSA0.0
logP5.39
QED0.65
SAscore1.73
Similarity0.71
CCc1ccccccccc1CC
C14H18
MolWeight186.14
TPSA0.0
logP5.06
QED0.66
SAscore1.77
Similarity0.44
CCc1ccccccccc1Cc1ccccc1
C19H20
MolWeight248.16
TPSA0.0
logP5.94
QED0.72
SAscore1.83
Similarity0.4
CCc1ccccccccc1-c1ccccn1
C17H17N
MolWeight235.14
TPSA12.89
logP4.75
QED0.75
SAscore1.98
Similarity0.4
CCc1ccccccccc1CCc1ccc2ccccc2c1C(=O)[O-]
C25H23O2-
MolWeight355.17
TPSA40.13
logP5.0
QED0.67
SAscore2.68
Similarity0.38
CCc1ccccccccccccc1C
C17H20
MolWeight224.16
TPSA0.0
logP6.01
QED0.64
SAscore1.66
Similarity0.38
CCc1ccccccccc1CCCc1ccccc1
C21H24
MolWeight276.19
TPSA0.0
logP6.56
QED0.67
SAscore1.93
Similarity0.37
CCc1ccccccccc1C1Cc2ccccc2O1
C20H20O
MolWeight276.15
TPSA9.23
logP5.81
QED0.75
SAscore2.75
Similarity0.37
CCc1ccccccccc1CCC1=CC=CC1
C19H22
MolWeight250.17
TPSA0.0
logP6.22
QED0.69
SAscore2.62
Similarity0.36
CCc1ccccccccc1C1C=CC=CC1
C18H20
MolWeight236.16
TPSA0.0
logP5.89
QED0.68
SAscore3.09
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)156.23
???
Molecular Refractivity (MR)53.326
???
Volume159
???
Density0.983
???
pKa7.38
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot1
???
nRing2
???
MaxRing10
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.091
???
Stereo Centers0
???
TPSA0.0
???
logS-4.175
???
logP3.402
???
Medicinal Chemistry
QED0.593
???
SAscore1.385
???
SCscore2.103
???
Fsp30.167
???
NPscore-0.436
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.822
???
MDCK Permeability-2.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.358%
???
VD7.296
???
BBB Penetration+
???
Fu21.632%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.121
???
T1/20.13
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.008
???
IGC501.165
???
LC50FM4.815
???
LC50DM9.117
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???