BackBack |Pangu Molecule Optimizer
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
Optimized 10
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c2c(=O)c1=O
C17H10O9
MolWeight358.03
TPSA165.5
logP0.92
QED0.31
SAscore2.84
Similarity0.81
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)cc(O)cc(O)c12
C19H14O9
MolWeight386.06
TPSA171.82
logP2.49
QED0.31
SAscore3.19
Similarity0.79
CC(C)(C)N=c1c(=O)cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
C20H19NO7
MolWeight385.12
TPSA143.72
logP3.11
QED0.41
SAscore3.17
Similarity0.75
O=c1ccccc(=O)c2c(O)cc(O)cc2oc(-c2cc(O)c(O)c(O)c2)c1
C20H14O8
MolWeight382.07
TPSA148.43
logP2.36
QED0.4
SAscore3.16
Similarity0.73
Cn1cc(O)c2c(O)cc(O)cc2oc(-c2cc(O)c(O)c(O)c2)cc1=O
C18H15NO8
MolWeight373.08
TPSA156.52
logP1.95
QED0.35
SAscore3.39
Similarity0.73
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c2c(=O)c2cc(O)c1=2
C20H12O9
MolWeight396.05
TPSA168.66
logP1.63
QED0.26
SAscore3.61
Similarity0.72
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c2c(O)nc(=O)[nH]1
C17H12N2O9
MolWeight388.05
TPSA197.34
logP0.76
QED0.29
SAscore3.5
Similarity0.7
Cc1cc(O)c2c(O)cc3oc(-c4cc(O)c(O)c(O)c4)cc(=O)c3c2c1
C20H14O7
MolWeight366.07
TPSA131.36
logP3.38
QED0.26
SAscore2.84
Similarity0.7
O=c1onc(-c2cc(O)cc3oc(-c4cc(O)c(O)c(O)c4)cc(=O)c23)cc1O
C19H11NO9
MolWeight397.04
TPSA174.46
logP2.41
QED0.31
SAscore3.13
Similarity0.69
O=c1cc(-c2cc(O)c(O)c(O)c2)ncc2cc(O)cc(O)c12
C16H11NO6
MolWeight313.06
TPSA131.11
logP1.84
QED0.43
SAscore2.75
Similarity0.66
Total 292031 visits to this website since August 23rd, 2021
©2021 Huaweicloud.com 版权所有免责声明数据来源声明
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)302.24
???
Molecular Refractivity (MR)76.244
???
Volume240
???
Density1.259
???
pKa8.157
???
Check Acidbase
???
nHA7
???
nHD5
???
nRot1
???
nRing3
???
MaxRing10
???
nHet7
???
fChar0
???
nRig18
???
Flexibility0.056
???
Stereo Centers0
???
TPSA131.36
???
logS-3.348
???
logP1.988
???
Medicinal Chemistry
QED0.434
???
SAscore2.623
???
SCscore3.023
???
Fsp30.0
???
NPscore1.566
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.056
???
MDCK Permeability2.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.988
???
BBB Penetration---
???
Fu35.407%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.615
???
T1/20.057
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.185
???
IGC501.906
???
LC50FM4.991
???
LC50DM8.117
???
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 Rule7 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???