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C=Cc1ccc(O)c(OC)c1
C=Cc1ccc(O)c(OC)c1
Optimized 10
C=Cc1ccc(O)c(OC)c1C=Cc1ccc([O-])c(OC)c1
C18H17O4-
MolWeight297.11
TPSA61.75
logP3.59
QED0.86
SAscore3.09
Similarity0.4
C=Cc1ccc(O)c(OC)c1-c1ccccc1O
C15H14O3
MolWeight242.09
TPSA49.69
logP3.71
QED0.87
SAscore2.35
Similarity0.33
C=Cc1ccc(O)c(OC)c1CN1C=CC=C(O)C1
C15H17NO3
MolWeight259.12
TPSA52.93
logP2.54
QED0.87
SAscore3.38
Similarity0.32
C=Cc1ccc(O)c(OC)c1CNc1ccc(O)o1
C14H15NO4
MolWeight261.1
TPSA74.86
logP2.95
QED0.77
SAscore3.25
Similarity0.32
C=Cc1ccc(O)c(OC)c1COc1ccc(OC)c(C(N)=O)c1
C18H19NO5
MolWeight329.13
TPSA91.01
logP2.38
QED0.81
SAscore2.43
Similarity0.32
C=Cc1ccc(O)c(OC)c1CNC(=O)C(C)(C)O
C14H19NO4
MolWeight265.13
TPSA78.79
logP1.48
QED0.75
SAscore2.8
Similarity0.31
C=Cc1ccc(O)c(OC)c1C1=CC=CC=C(O)C1(C)OC
C18H20O4
MolWeight300.14
TPSA58.92
logP3.95
QED0.89
SAscore3.92
Similarity0.29
C=Cc1ccc(O)c(OC)c1C=Cc1ccc(O)c(CO)n1
C17H17NO4
MolWeight299.12
TPSA82.81
logP2.8
QED0.79
SAscore3.01
Similarity0.28
C=Cc1ccc(O)c(OC)c1C=CC1=CC=C(O)C(OC)O1
C17H18O5
MolWeight302.12
TPSA68.15
logP3.28
QED0.87
SAscore4.08
Similarity0.28
C=Cc1ccc(O)c(OC)c1CCOc1ccc(O)c(=O)[nH]1
C16H17NO5
MolWeight303.11
TPSA91.78
logP1.75
QED0.76
SAscore3.04
Similarity0.28
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)150.18
???
Molecular Refractivity (MR)44.75
???
Volume145
???
Density1.036
???
pKa8.584
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot2
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig7
???
Flexibility0.286
???
Stereo Centers0
???
TPSA29.46
???
logS-1.599
???
logP2.044
???
Medicinal Chemistry
QED0.699
???
SAscore1.931
???
SCscore1.592
???
Fsp30.111
???
NPscore1.011
???
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 Permeability1.499
???
MDCK Permeability-2.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB74.654%
???
VD1.329
???
BBB Penetration++
???
Fu25.248%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.972
???
T1/20.702
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.963
???
IGC500.415
???
LC50FM4.109
???
LC50DM9.611
???
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 Rule6 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???