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CC1C=Cc2ccccc2C1
CC1C=Cc2ccccc2C1
Optimized 10
C[C@@H]1COC=Cc2ccccc2C1
C12H14O
MolWeight174.24
TPSA9.23
logP2.87
QED0.59
SAscore3.22
Similarity0.59
CC1C=Cc2cc3ccccc3cc2C1
C15H14
MolWeight194.28
TPSA0.0
logP4.04
QED0.59
SAscore2.87
Similarity0.58
CC1C=Cc2ccccc2S(=O)(=O)C1
C11H12O2S
MolWeight208.28
TPSA34.14
logP2.12
QED0.65
SAscore3.29
Similarity0.54
CC1C=Cc2ccccc2CCC1C(=O)O
C14H16O2
MolWeight216.28
TPSA37.3
logP2.98
QED0.78
SAscore3.11
Similarity0.51
CC1C=Cc2ccccc2-c2nc(O)oc2C1
C14H13NO2
MolWeight227.26
TPSA46.26
logP3.25
QED0.75
SAscore3.6
Similarity0.5
CCOC(C(N)CC)C1C=Cc2ccccc2C1
C16H23NO
MolWeight245.37
TPSA35.25
logP3.02
QED0.86
SAscore3.89
Similarity0.48
C[C@H]1C=Cc2ccccc2CS[C@H](C)C(=O)N1
C14H17NOS
MolWeight247.36
TPSA29.1
logP2.84
QED0.76
SAscore4.14
Similarity0.48
CC1c2ccccc2C1C1C=Cc2ccccc2C1
C19H18
MolWeight246.35
TPSA0.0
logP4.77
QED0.68
SAscore3.44
Similarity0.47
CN(CC1=CC=CC1)[C@@H]1C=Cc2ccccc2C1
C17H19N
MolWeight237.35
TPSA3.24
logP3.44
QED0.78
SAscore3.72
Similarity0.47
CC1CC=Cc2ccccc2CN1CC(=O)O
C14H17NO2
MolWeight231.29
TPSA40.54
logP2.38
QED0.85
SAscore3.06
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)144.22
???
Molecular Refractivity (MR)48.344
???
Volume149
???
Density0.968
???
pKa10.127
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing10
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers1
???
TPSA0.0
???
logS-3.176
???
logP2.892
???
Medicinal Chemistry
QED0.525
???
SAscore2.9
???
SCscore2.682
???
Fsp30.273
???
NPscore1.31
???
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 Permeability1.874
???
MDCK Permeability-2.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.379%
???
VD4.738
???
BBB Penetration+++
???
Fu32.641%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.618
???
T1/20.002
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.278
???
IGC501.251
???
LC50FM3.742
???
LC50DM9.571
???
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)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 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---
???