BackBack |Pangu Molecule Optimizer
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
Optimized 10
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)N(C)C(=O)C1c1ccccc1[N+](=O)[O-]
C19H21N3O7
MolWeight403.14
TPSA128.08
logP1.35
QED0.46
SAscore3.18
Similarity0.76
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1S(=O)(=O)O
C17H19NO7S
MolWeight381.09
TPSA119.0
logP1.72
QED0.6
SAscore2.41
Similarity0.72
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccn1
C16H18N2O4
MolWeight302.13
TPSA77.52
logP1.35
QED0.86
SAscore2.34
Similarity0.65
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1-c1ccccc1
C23H23NO4
MolWeight377.16
TPSA64.63
logP4.22
QED0.82
SAscore2.14
Similarity0.63
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c1CCC2
C20H23NO4
MolWeight341.16
TPSA64.63
logP3.1
QED0.86
SAscore2.45
Similarity0.62
COC(=O)C1=C(C)NC(=O)C(C)=C(C(=O)OC)C1c1ccccc1C(F)F
C19H19F2NO5
MolWeight379.12
TPSA81.7
logP2.29
QED0.81
SAscore3.14
Similarity0.62
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1C(=O)N1CCOCC1
C22H26N2O6
MolWeight414.18
TPSA94.17
logP2.31
QED0.75
SAscore2.41
Similarity0.61
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c1oc1ccccc12
C23H21NO5
MolWeight391.14
TPSA77.77
logP4.13
QED0.68
SAscore2.42
Similarity0.61
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c1-c1ccccc1C2
C24H23NO4
MolWeight389.16
TPSA64.63
logP4.17
QED0.69
SAscore2.49
Similarity0.61
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C(c2ccccc2C(C)C)C1C(=O)OC
C23H29NO6
MolWeight415.2
TPSA90.93
logP3.15
QED0.58
SAscore3.34
Similarity0.56
Total 203006 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)346.34
???
Molecular Refractivity (MR)88.405
???
Volume301
???
Density1.151
???
pKa7.204
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot4
???
nRing2
???
MaxRing6
???
nHet8
???
fChar0
???
nRig15
???
Flexibility0.267
???
Stereo Centers0
???
TPSA107.77
???
logS-3.356
???
logP2.176
???
Medicinal Chemistry
QED0.506
???
SAscore2.296
???
SCscore2.133
???
Fsp30.294
???
NPscore-0.72
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.539
???
MDCK Permeability-4.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB71.229%
???
VD2.741
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL0.594
???
T1/20.53
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.042
???
IGC501.536
???
LC50FM4.424
???
LC50DM5.892
???
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 Rule6 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???