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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)C(c2ccccc2[N+](=O)[O-])C1C(=O)OC
C20H22N2O8
MolWeight418.14
TPSA134.07
logP1.63
QED0.33
SAscore3.32
Similarity0.73
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1-c1ccco1
C21H21NO5
MolWeight367.14
TPSA77.77
logP3.66
QED0.83
SAscore2.38
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)C1c1ccccc1N1CCOCC1
C21H26N2O5
MolWeight386.18
TPSA77.1
logP2.63
QED0.79
SAscore2.37
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)C1c1ccccc1[C@H](O)c1ccco1
C22H23NO6
MolWeight397.15
TPSA98.0
logP2.95
QED0.75
SAscore3.03
Similarity0.62
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccco1
C15H17NO5
MolWeight291.11
TPSA77.77
logP1.82
QED0.86
SAscore2.38
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
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---
???