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Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1
Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1
Optimized 10
Oc1ccc2cc(-c3noc4ccccc34)ccc2c1
C17H11NO2
MolWeight261.08
TPSA46.26
logP4.51
QED0.55
SAscore2.04
Similarity0.74
Oc1ccc(-c2ccc3c(-c4ccc5cc(O)ccc5c4)noc3c2)c(O)c1
C23H15NO4
MolWeight369.1
TPSA86.72
logP5.15
QED0.39
SAscore2.42
Similarity0.73
Oc1ccc2cc(-c3noc4cc([C@]5(O)COC(O)C5)ccc34)ccc2c1
C21H17NO5
MolWeight363.11
TPSA95.95
logP3.19
QED0.51
SAscore3.65
Similarity0.67
Oc1ccc2cc(-c3nccc(-c4noc5cc(O)ccc45)ccon3)ccc2c1
C23H15N3O4
MolWeight397.11
TPSA105.41
logP5.08
QED0.42
SAscore3.07
Similarity0.67
Oc1ccc2cc(-c3noc4cc(N5CCOC(O)C5)ccc34)ccc2c1
C21H18N2O4
MolWeight362.13
TPSA78.96
logP3.59
QED0.57
SAscore3.08
Similarity0.67
OC1=CC(c2noc3cc(O)ccc23)=CC=CC=C1c1ccc2cc(O)ccc2c1
C25H17NO4
MolWeight395.12
TPSA86.72
logP5.87
QED0.4
SAscore3.09
Similarity0.66
Cc1ccc(O)cc1ON=Cc1ccc2c(-c3ccc4cc(O)ccc4c3)noc2c1
C25H18N2O4
MolWeight410.13
TPSA88.08
logP6.05
QED0.29
SAscore2.77
Similarity0.66
Oc1ccc2cc(-c3noc4cc(-c5noc6cc(O)cc(O)c56)ccc34)ccc2c1
C24H14N2O5
MolWeight410.09
TPSA112.75
logP5.62
QED0.34
SAscore2.76
Similarity0.64
Oc1ccc2c(ccc3c4noc5cc(O)ccc5c-4nc32)c1
C18H10N2O3
MolWeight302.07
TPSA79.38
logP3.59
QED0.45
SAscore2.63
Similarity0.64
Oc1ccc2cc(-c3noccc(O)c4cc(O)ccc4c3O)ccc2c1
C21H15NO5
MolWeight361.1
TPSA106.95
logP3.93
QED0.39
SAscore3.08
Similarity0.62
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)277.28
???
Molecular Refractivity (MR)80.281
???
Volume236
???
Density1.175
???
pKa6.361
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot1
???
nRing4
???
MaxRing10
???
nHet4
???
fChar0
???
nRig21
???
Flexibility0.048
???
Stereo Centers0
???
TPSA66.49
???
logS-5.181
???
logP4.059
???
Medicinal Chemistry
QED0.55
???
SAscore2.224
???
SCscore3.747
???
Fsp30.0
???
NPscore-0.211
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.222
???
MDCK Permeability2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB98.513%
???
VD4.03
???
BBB Penetration---
???
Fu22.465%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL1.58
???
T1/20.159
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.713
???
IGC502.411
???
LC50FM6.342
???
LC50DM9.109
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???