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O=C(/C=C/C=C/C=C/c1ccc(O)cc1)c1ccc(O)cc1
O=C(/C=C/C=C/C=C/c1ccc(O)cc1)c1ccc(O)cc1
Optimized 10
O=C(/C=C/C=C/C=C/c1ccc(O)cc1)NCc1cccc(O)c1
C20H19NO3
MolWeight321.38
TPSA69.56
logP3.54
QED0.56
SAscore2.42
Similarity0.63
O=C(/C=C/C=C/C=Cc1ccc([N+](=O)[O-])cc1O)c1ccc(O)cc1
C19H15NO5
MolWeight337.33
TPSA100.67
logP4.01
QED0.27
SAscore2.64
Similarity0.62
O=C(/C=C/C=C/C=Cc1ccc(O)cc1)NC(=O)c1cccnc1
C19H16N2O3
MolWeight320.35
TPSA79.29
logP2.87
QED0.66
SAscore2.5
Similarity0.55
O=C(/C=C/C=Cc1ccc(O)cc1)/C=C/C=C1/C(=O)c2cc(O)ccc21
C22H16O4
MolWeight344.37
TPSA74.6
logP4.07
QED0.63
SAscore2.91
Similarity0.54
COC(=O)c1cccc(/C=C/C=C/C(=O)c2ccc(O)cc2)c1O
C19H16O5
MolWeight324.33
TPSA83.83
logP3.34
QED0.38
SAscore2.38
Similarity0.53
O=C(/C=C/C=C/CNC(=O)c1ccc(O)cc1)Nc1ccc(O)cc1
C19H18N2O4
MolWeight338.36
TPSA98.66
logP2.58
QED0.37
SAscore2.27
Similarity0.52
O=C(/C=C/C=C/c1ccc(CCO)cc1)NCCc1ccc(O)cc1
C21H23NO3
MolWeight337.42
TPSA69.56
logP2.85
QED0.51
SAscore2.24
Similarity0.5
O=C(C/C=C/C=C/c1ccc(O)cc1Cl)c1ccc(O)cc1
C18H15ClO3
MolWeight314.77
TPSA57.53
logP4.59
QED0.63
SAscore2.52
Similarity0.49
C[C@H](c1ccccc1)[C@H](/C=C/C=C/C(=O)c1ccc(O)cc1)C(=O)O
C21H20O4
MolWeight336.39
TPSA74.6
logP4.19
QED0.45
SAscore3.25
Similarity0.46
CCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1CO
C18H18O4
MolWeight298.34
TPSA66.76
logP3.18
QED0.64
SAscore2.05
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)292.33
???
Molecular Refractivity (MR)87.858
???
Volume272
???
Density1.075
???
pKa7.494
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot5
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig16
???
Flexibility0.312
???
Stereo Centers0
???
TPSA57.53
???
logS-5.153
???
logP4.106
???
Medicinal Chemistry
QED0.495
???
SAscore2.361
???
SCscore2.754
???
Fsp30.0
???
NPscore0.588
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.347
???
MDCK Permeability2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB98.315%
???
VD1.762
???
BBB Penetration---
???
Fu9.006%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate---
???
Excretion
CL1.007
???
T1/20.063
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.012
???
IGC502.332
???
LC50FM6.164
???
LC50DM8.691
???
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 Rule2 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???