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CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
Optimized 10
CC(=O)c1c(C)c([N+](=O)[O-])c(C)c(C(C)(C)C)c1N1CCCC1
C18H26N2O3
MolWeight318.42
TPSA63.45
logP4.31
QED0.47
SAscore2.8
Similarity0.53
CC(=O)C(O)=Nc1nc(C)c(C(C)(C)C)c([N+](=O)[O-])c1C
C14H19N3O4
MolWeight293.32
TPSA105.69
logP3.08
QED0.4
SAscore3.45
Similarity0.48
CC(=O)c1cc([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C1=CC=CC1
C17H18N2O5
MolWeight330.34
TPSA103.35
logP4.35
QED0.46
SAscore3.2
Similarity0.46
CC(=O)C1(C)C(C)=C([N+](=O)[O-])C=C(C(C)(C)C)C([N+](=O)[O-])=C1C
C16H22N2O5
MolWeight322.36
TPSA103.35
logP3.67
QED0.58
SAscore4.04
Similarity0.45
Cc1c(C)c([N+](=O)[O-])c(C(=O)NCC2(C)CC2)c(C(C)(C)C)c1C
C19H28N2O3
MolWeight332.44
TPSA72.24
logP4.35
QED0.66
SAscore2.94
Similarity0.45
Cc1c(-c2ccc([N+](=O)[O-])o2)cc(C(C)(C)C)c([N+](=O)[O-])c1C
C16H18N2O5
MolWeight318.33
TPSA99.42
logP4.68
QED0.6
SAscore2.82
Similarity0.44
CC(=O)c1cc(C)c([N+](=O)[O-])c(C(C)(C)C)c1CC1=C(C)C(C)=N1
C19H24N2O3
MolWeight328.41
TPSA72.57
logP4.69
QED0.46
SAscore3.32
Similarity0.42
CC(=O)c1c(C)c([N+](=O)[O-])c(-c2ccccc2)c([N+](=O)[O-])c1CO
C16H14N2O6
MolWeight330.3
TPSA123.58
logP3.17
QED0.51
SAscore2.69
Similarity0.41
CC(=O)C1(C)Oc2c(cc(C)c(C(C)(C)C)c2[N+](=O)[O-])N1C(=O)O
C16H20N2O6
MolWeight336.34
TPSA109.98
logP3.38
QED0.66
SAscore3.86
Similarity0.4
CC(=O)C1=C(C)C([N+](=O)[O-])=C(C(C)(C)C)C(C)=CN=C(O)C1=O
C16H20N2O5
MolWeight320.35
TPSA109.87
logP2.91
QED0.48
SAscore4.03
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)294.31
???
Molecular Refractivity (MR)77.929
???
Volume265
???
Density1.111
???
pKa7.634
???
Check Acidbase
???
nHA5
???
nHD0
???
nRot3
???
nRing1
???
MaxRing6
???
nHet7
???
fChar0
???
nRig9
???
Flexibility0.333
???
Stereo Centers0
???
TPSA103.35
???
logS-5.169
???
logP3.62
???
Medicinal Chemistry
QED0.481
???
SAscore2.86
???
SCscore2.352
???
Fsp30.5
???
NPscore-0.236
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.164
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB88.518%
???
VD1.941
???
BBB Penetration--
???
Fu14.042%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.872
???
T1/20.096
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion--
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.092
???
IGC501.986
???
LC50FM6.016
???
LC50DM9.485
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???