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O=C(/C=C/c1ccccc1)c1ccccc1
O=C(/C=C/c1ccccc1)c1ccccc1
Optimized 10
N#CC(/C=C/c1ccccc1)C(=O)c1ccccc1
C17H13NO
MolWeight247.3
TPSA40.86
logP3.72
QED0.77
SAscore2.63
Similarity0.67
O=C(/C=C/c1ccccc1)c1ccc(-c2ccccc2)cc1
C21H16O
MolWeight284.36
TPSA17.07
logP5.25
QED0.47
SAscore1.56
Similarity0.67
O=C(/C=C/c1ccccc1)c1cnc2ccccc2c1
C18H13NO
MolWeight259.31
TPSA29.96
logP4.13
QED0.52
SAscore1.84
Similarity0.66
O=S(=O)(/C=C/c1ccccc1)N=C(O)c1ccccc1
C15H13NO3S
MolWeight287.34
TPSA66.73
logP2.99
QED0.69
SAscore2.23
Similarity0.62
O=C(/C=C/c1ccccc1)NC/C=C/c1ccccc1
C18H17NO
MolWeight263.34
TPSA29.1
logP3.53
QED0.82
SAscore1.95
Similarity0.61
CN(C)Cc1ccccc1C(=O)/C=C/c1ccccc1
C18H19NO
MolWeight265.36
TPSA20.31
logP3.64
QED0.61
SAscore1.89
Similarity0.6
O=C(O)C(O)C(/C=C/c1ccccc1)=Nc1ccccc1
C17H15NO3
MolWeight281.31
TPSA69.89
logP2.92
QED0.83
SAscore2.91
Similarity0.6
O=C(O)CN(Cc1ccccc1)C(=O)/C=C/c1ccccc1
C18H17NO3
MolWeight295.34
TPSA57.61
logP2.81
QED0.83
SAscore1.87
Similarity0.57
OC(C=Cc1ccccc1)CCc1ccccc1
C17H18O
MolWeight238.33
TPSA20.23
logP3.69
QED0.84
SAscore2.2
Similarity0.54
CC(OCc1ccccc1)C(=O)c1ccccc1
C16H16O2
MolWeight240.3
TPSA26.3
logP3.48
QED0.75
SAscore2.0
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)208.26
???
Molecular Refractivity (MR)66.249
???
Volume201
???
Density1.036
???
pKa6.481
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot3
???
nRing2
???
MaxRing6
???
nHet1
???
fChar0
???
nRig14
???
Flexibility0.214
???
Stereo Centers0
???
TPSA17.07
???
logS-4.629
???
logP3.583
???
Medicinal Chemistry
QED0.556
???
SAscore1.456
???
SCscore1.769
???
Fsp30.0
???
NPscore-0.038
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.603
???
MDCK Permeability-4.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.883%
???
VD3.95
???
BBB Penetration+
???
Fu5.365%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.761
???
T1/20.049
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion-
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.101
???
IGC501.649
???
LC50FM5.69
???
LC50DM9.575
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???