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c1ccc2c(c1)Cc1ccccc1-2
c1ccc2c(c1)Cc1ccccc1-2
Optimized 10
COc1ccc2c(c1)-c1ccccc1Cc1ccccc1-2
C20H16O
MolWeight272.35
TPSA9.23
logP4.93
QED0.48
SAscore1.79
Similarity0.63
c1ccc2c(c1)Cc1ccccc1C2
C14H12
MolWeight180.25
TPSA0.0
logP3.18
QED0.5
SAscore1.66
Similarity0.62
CN1c2ccccc2Cc2ccccc2-c2ccccc21
C20H17N
MolWeight271.36
TPSA3.24
logP5.03
QED0.55
SAscore1.86
Similarity0.58
c1ccc(Cc2ccc3c(c2)Cc2ccccc2-3)cc1
C20H16
MolWeight256.35
TPSA0.0
logP4.85
QED0.48
SAscore1.73
Similarity0.57
OC1=NCCOc2ccccc2Cc2ccccc21
C16H15NO2
MolWeight253.3
TPSA41.82
logP2.97
QED0.78
SAscore2.85
Similarity0.56
O=S1(=O)c2ccccc2-c2ccccc21
C12H8O2S
MolWeight216.26
TPSA34.14
logP2.5
QED0.58
SAscore2.01
Similarity0.52
CNC(=O)Cc1ccc2c(c1)Cc1ccccc1-2
C16H15NO
MolWeight237.3
TPSA29.1
logP2.55
QED0.73
SAscore1.95
Similarity0.52
O=S1(=O)CCCc2ccccc2Cc2ccccc21
C16H16O2S
MolWeight272.37
TPSA34.14
logP3.0
QED0.74
SAscore2.73
Similarity0.49
O=C1Cc2ccccc2C(=O)N1Cc1ccccc1
C16H13NO2
MolWeight251.28
TPSA37.38
logP2.41
QED0.77
SAscore1.75
Similarity0.49
O=C(O)C1(c2ccccc2)Cc2ccccc2C1=O
C16H12O3
MolWeight252.27
TPSA54.37
logP2.45
QED0.83
SAscore2.69
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)166.22
???
Molecular Refractivity (MR)54.684
???
Volume160
???
Density1.039
???
pKa6.687
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing3
???
MaxRing13
???
nHet0
???
fChar0
???
nRig15
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-4.691
???
logP3.258
???
Medicinal Chemistry
QED0.481
???
SAscore1.545
???
SCscore1.808
???
Fsp30.077
???
NPscore-0.113
???
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 Permeability1.743
???
MDCK Permeability-2.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.380%
???
VD9.106
???
BBB Penetration++
???
Fu38.422%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.305
???
T1/20.002
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.965
???
IGC501.445
???
LC50FM5.078
???
LC50DM9.13
???
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 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---
???