BackBack |Pangu Molecule Optimizer
c1ccccc1
c1ccccc1
Optimized 10
COc1ccccccccc1
C11H12O
MolWeight160.22
TPSA9.23
logP2.82
QED0.61
SAscore1.34
Similarity0.47
SCc1ccccccccccccc1
C15H16S
MolWeight228.36
TPSA0.0
logP4.37
QED0.68
SAscore1.71
Similarity0.38
c1ccccc2ccccc2ccc1
C14H12
MolWeight180.25
TPSA0.0
logP3.96
QED0.57
SAscore1.17
Similarity0.36
O=c1occc2ccccccccc12
C13H10O2
MolWeight198.22
TPSA30.21
logP2.92
QED0.65
SAscore2.11
Similarity0.35
c1ccccc(-c2ccncc2)cccc1
C15H13N
MolWeight207.28
TPSA12.89
logP3.87
QED0.69
SAscore1.67
Similarity0.35
C1=CCc2ccccccccc2C=C1
C15H14
MolWeight194.28
TPSA0.0
logP3.94
QED0.59
SAscore2.5
Similarity0.34
COc1ccccccccc1-c1ccccc1
C17H16O
MolWeight236.31
TPSA9.23
logP4.49
QED0.75
SAscore1.62
Similarity0.31
c1ccc(COc2ccccc2)cc1
C13H12O
MolWeight184.24
TPSA9.23
logP3.27
QED0.71
SAscore1.09
Similarity0.3
CCC(O)(Cc1ccccc1)c1ccccc1
C16H18O
MolWeight226.32
TPSA20.23
logP3.53
QED0.84
SAscore2.25
Similarity0.26
COc1c(C)cccccccc1C1=CC=CC1
C17H18O
MolWeight238.33
TPSA9.23
logP4.47
QED0.74
SAscore2.61
Similarity0.25
Total 285554 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)78.11
???
Molecular Refractivity (MR)26.442
???
Volume83
???
Density0.941
???
pKa8.208
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-1.661
???
logP1.687
???
Medicinal Chemistry
QED0.443
???
SAscore1.0
???
SCscore1.192
???
Fsp30.0
???
NPscore-0.154
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.893
???
MDCK Permeability-3.5e-05
???
Pgp-inhibitor+
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB64.919%
???
VD3.481
???
BBB Penetration++
???
Fu26.452%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.152
???
T1/20.011
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.997
???
IGC50-0.111
???
LC50FM3.404
???
LC50DM8.211
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???