BackBack |Pangu Molecule Optimizer
OC(O)c1ccc(C2CCCCC2)cc1
OC(O)c1ccc(C2CCCCC2)cc1
Optimized 10
OC(O)c1ccc2cc(C3CCCCC3)cnc2c1
C16H19NO2
MolWeight257.33
TPSA53.35
logP3.27
QED0.81
SAscore2.35
Similarity0.58
OC(O)c1ccc(C2CC(F)(F)C2)cc1
C11H12F2O2
MolWeight214.21
TPSA40.46
logP2.18
QED0.74
SAscore2.56
Similarity0.54
OC(O)c1ccc(N(C2CCCCC2)C2CCCCC2)cc1
C19H29NO2
MolWeight303.45
TPSA43.7
logP4.14
QED0.82
SAscore2.45
Similarity0.49
OC(O)c1cnc(-c2cccnc2)c(C2CCCCC2)c1
C17H20N2O2
MolWeight284.36
TPSA66.24
logP3.17
QED0.85
SAscore2.54
Similarity0.44
NC(O)c1ccc(C2CCCCC2)cc1Cn1ccnc1
C17H23N3O
MolWeight285.39
TPSA64.07
logP2.93
QED0.85
SAscore3.08
Similarity0.42
OC(=NC1CCC2(CC1)CC2)c1ccc(C(O)O)cc1
C16H21NO3
MolWeight275.35
TPSA73.05
logP2.7
QED0.45
SAscore3.35
Similarity0.41
OCC(O)c1ccc(CN2CCCCC2)cc1
C14H21NO2
MolWeight235.33
TPSA43.7
logP1.7
QED0.83
SAscore2.25
Similarity0.39
OCc1cc(OCC2CCCCC2)ccc1C(O)O
C15H22O4
MolWeight266.34
TPSA69.92
logP2.12
QED0.71
SAscore2.34
Similarity0.39
O=C(O)c1ccc(C(O)C2CCCCC2)cc1[N+](=O)[O-]
C14H17NO5
MolWeight279.29
TPSA100.67
logP2.91
QED0.65
SAscore2.67
Similarity0.38
O=C(O)CCC(=O)c1ccc(C[C@H](O)C2CCCC2)cc1
C17H22O4
MolWeight290.36
TPSA74.6
logP2.83
QED0.76
SAscore2.45
Similarity0.32
Total 319531 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)206.28
???
Molecular Refractivity (MR)59.447
???
Volume205
???
Density1.006
???
pKa7.593
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot2
???
nRing2
???
MaxRing6
???
nHet2
???
fChar0
???
nRig12
???
Flexibility0.167
???
Stereo Centers0
???
TPSA40.46
???
logS-2.665
???
logP2.718
???
Medicinal Chemistry
QED0.73
???
SAscore1.959
???
SCscore2.454
???
Fsp30.538
???
NPscore0.192
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.465
???
MDCK Permeability-3.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.678%
???
VD2.468
???
BBB Penetration+
???
Fu45.294%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.893
???
T1/20.538
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.6
???
IGC501.365
???
LC50FM4.303
???
LC50DM9.646
???
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 Rule1 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---
???