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O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
Optimized 10
O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc2c1=O
C21H18N2O5
MolWeight378.12
TPSA97.59
logP2.7
QED0.45
SAscore3.93
Similarity0.89
O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccc(F)cc12
C20H17FN2O4
MolWeight368.12
TPSA80.52
logP3.42
QED0.46
SAscore3.92
Similarity0.79
O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@H]2C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])c2ccccc12
C20H18N2O6S
MolWeight414.09
TPSA114.66
logP2.66
QED0.43
SAscore4.12
Similarity0.74
[NH]c1cccccc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CC[C@H](CC3)[C@H]2C1=O
C20H20N3O4
MolWeight366.15
TPSA104.32
logP2.76
QED0.45
SAscore4.51
Similarity0.7
O=C1[C@H]2[C@H]3CC[C@@H](CC3)[C@H]2C(=O)N1c1cccc2ccccc12
C20H19NO2
MolWeight305.14
TPSA37.38
logP3.82
QED0.75
SAscore3.55
Similarity0.7
O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccc(N3CCOCC3)cc12
C24H25N3O5
MolWeight435.18
TPSA92.99
logP2.86
QED0.42
SAscore4.05
Similarity0.66
O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@H]2C(=O)N1c1cc2c([N+](=O)[O-])cccc2[nH]1
C18H17N3O4
MolWeight339.12
TPSA96.31
logP2.41
QED0.52
SAscore4.23
Similarity0.65
O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@H]2C(=O)N1C1=Cc2c1cccc2[N+](=O)[O-]
C18H16N2O4
MolWeight324.11
TPSA80.52
logP2.79
QED0.48
SAscore4.33
Similarity0.63
O=C1[C@H]2[C@H]3CC[C@H](CC3)[C@@]2(C(=O)O)C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
C21H18N2O6
MolWeight394.12
TPSA117.82
logP2.45
QED0.37
SAscore4.23
Similarity0.63
C[C@H]1[C@H]2CC[C@H](CC2)[C@H]1c1ccc([N+](=O)[O-])c2ccccc12
C19H21NO2
MolWeight295.16
TPSA43.14
logP5.45
QED0.56
SAscore3.9
Similarity0.63
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)350.13
???
Molecular Refractivity (MR)95.52
???
Volume347.76
???
Density1.01
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot2
???
nRing6
???
MaxRing10
???
nHet6
???
fChar0
???
nRig27
???
Flexibility0.07
???
Stereo Centers2
???
TPSA80.52
???
logS-4.681
???
logP3.148
???
Medicinal Chemistry
QED0.47
???
SAscore3.78
???
SCscore3.143
???
Fsp30.4
???
NPscore-0.65
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.974
???
MDCK Permeability-0.0
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.732%
???
VD1.415
???
BBB Penetration+++
???
Fu3.263%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL4.573
???
T1/20.982
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+++
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.865
???
IGC501.99
???
LC50FM6.081
???
LC50DM5.885
???
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 Rule7 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???