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Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
Optimized 10
Cc1c(C)c([N+](=O)[O-])c2c(C(C)(C)C)c([N+](=O)[O-])ccc2c1C
C17H20N2O4
MolWeight316.36
TPSA86.28
logP4.88
QED0.58
SAscore2.81
Similarity0.63
Cc1cn(-c2c(C)c(C)c([N+](=O)[O-])c(C(C)(C)C)c2C)cn1
C17H23N3O2
MolWeight301.39
TPSA60.96
logP4.31
QED0.61
SAscore2.98
Similarity0.51
Cc1c([N+](=O)[O-])c(-c2cccc3c2C3)c([N+](=O)[O-])c(C)c1C(C)(C)C
C19H20N2O4
MolWeight340.38
TPSA86.28
logP4.99
QED0.5
SAscore3.09
Similarity0.51
Cc1sc2nc(=O)c(C)c(C(C)(C)C)c-2c([N+](=O)[O-])c1C
C15H18N2O3S
MolWeight306.39
TPSA73.1
logP3.74
QED0.59
SAscore3.04
Similarity0.49
Cc1nc(C(C2CC2)([N+](=O)[O-])C(C)(C)C)c([N+](=O)[O-])c(C)c1C
C16H23N3O4
MolWeight321.38
TPSA99.17
logP3.84
QED0.62
SAscore3.78
Similarity0.48
CC1=CC(C)=C([N+](=O)[O-])C(C(C)(C)C)=C([N+](=O)[O-])C(C)=N1
C14H19N3O4
MolWeight293.32
TPSA98.64
logP3.49
QED0.57
SAscore3.59
Similarity0.47
Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c(-n2cc(CO)cn2)c1O
C16H21N3O4
MolWeight319.36
TPSA101.42
logP2.89
QED0.67
SAscore3.04
Similarity0.43
Cc1c(C)c(C(C)(C)C)c(C)c(C)c1C(=O)N1CC([N+](=O)[O-])C1
C18H26N2O3
MolWeight318.42
TPSA63.45
logP3.32
QED0.62
SAscore2.94
Similarity0.42
CCC1(C)CC(C)=C([N+](=O)[O-])NC(C(C)(C)C)=C1[N+](=O)[O-]
C14H23N3O4
MolWeight297.36
TPSA98.31
logP3.44
QED0.64
SAscore4.25
Similarity0.39
Cc1cc(C(C)(C)C)c(=O)c(C(=O)O)c(C(C)(C)C)c1[N+](=O)[O-]
C17H23NO5
MolWeight321.37
TPSA97.51
logP3.56
QED0.66
SAscore2.88
Similarity0.39
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)266.3
???
Molecular Refractivity (MR)72.662
???
Volume245
???
Density1.087
???
pKa7.691
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot2
???
nRing1
???
MaxRing6
???
nHet6
???
fChar0
???
nRig8
???
Flexibility0.25
???
Stereo Centers0
???
TPSA86.28
???
logS-5.023
???
logP3.726
???
Medicinal Chemistry
QED0.602
???
SAscore2.765
???
SCscore2.463
???
Fsp30.538
???
NPscore-0.361
???
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 Permeability1.549
???
MDCK Permeability1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.017%
???
VD2.207
???
BBB Penetration--
???
Fu10.619%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.098
???
T1/20.131
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.163
???
IGC502.046
???
LC50FM6.349
???
LC50DM10.322
???
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 Rule0 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---
???