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COc1ccc(/C=C/C(=O)O)cc1O
COc1ccc(/C=C/C(=O)O)cc1O
Optimized 10
COc1ccc(/C=C/C(=O)O)cc1CC1CC1O
C14H16O4
MolWeight248.1
TPSA66.76
logP1.98
QED0.78
SAscore2.96
Similarity0.61
COc1ccc(/C=C/C(=O)O)cc1OOC1CN1
C12H13NO5
MolWeight251.08
TPSA86.93
logP1.28
QED0.34
SAscore3.26
Similarity0.57
COc1ccc(/C=C/C(=O)O)cc1OC1=CC=C(O)C1
C15H14O5
MolWeight274.08
TPSA75.99
logP3.32
QED0.81
SAscore2.83
Similarity0.57
COc1ccc(/C=C/C(=O)O)cc1C1(O)CC[C@@H](F)C1
C15H17FO4
MolWeight280.11
TPSA66.76
logP2.71
QED0.83
SAscore3.41
Similarity0.55
COc1ccc(/C=C/C(=O)O)cc1OC1C=CC=C1
C15H14O4
MolWeight258.09
TPSA55.76
logP2.85
QED0.82
SAscore2.76
Similarity0.53
COc1ccc(/C=C/C(=O)O)cc1OC[C@@H]1CC(O)=NC1=O
C15H15NO6
MolWeight305.09
TPSA105.42
logP1.39
QED0.77
SAscore3.16
Similarity0.52
COc1ccc(/C=C/C(=O)O)c2c1C2O
C11H10O4
MolWeight206.06
TPSA66.76
logP1.43
QED0.73
SAscore3.09
Similarity0.52
COc1ccc(/C=C/C(=O)O)cc1-c1ccc(Cl)cc1
C16H13ClO3
MolWeight288.06
TPSA46.53
logP4.08
QED0.86
SAscore1.82
Similarity0.52
COc1ccc(/C=C/C(=O)O)cc1OCOc1ccc(O)[nH]1
C15H15NO6
MolWeight305.09
TPSA101.01
logP1.79
QED0.54
SAscore2.81
Similarity0.52
COc1ccc(/C=C/C(=O)O)cc1COc1ccc(C2CC2)cc1O
C20H20O5
MolWeight340.13
TPSA75.99
logP4.09
QED0.75
SAscore2.21
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)194.19
???
Molecular Refractivity (MR)51.329
???
Volume173
???
Density1.122
???
pKa6.545
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot3
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig8
???
Flexibility0.375
???
Stereo Centers0
???
TPSA66.76
???
logS-2.944
???
logP1.499
???
Medicinal Chemistry
QED0.715
???
SAscore1.91
???
SCscore1.74
???
Fsp30.1
???
NPscore0.908
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability1.259
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.049%
???
VD0.402
???
BBB Penetration--
???
Fu27.433%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.293
???
T1/20.942
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.542
???
IGC500.285
???
LC50FM3.961
???
LC50DM9.821
???
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 Rule1 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???