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Nc1ccc(O)cc1
Nc1ccc(O)cc1
Optimized 10
Nc1ccc(O)cc1-c1ccc(O)cc1
C12H11NO2
MolWeight201.08
TPSA66.48
logP1.82
QED0.49
SAscore1.86
Similarity0.39
N=c1ccc(N)ccc1Nc1ccc(O)cc1Oc1ccc(O)cc1
C19H17N3O3
MolWeight335.13
TPSA111.59
logP2.63
QED0.47
SAscore2.45
Similarity0.31
Nc1ccc(O)cc1Nc1ccc(O)cc1OC1NCCO1
C15H17N3O4
MolWeight303.12
TPSA109.0
logP1.1
QED0.43
SAscore3.37
Similarity0.25
NC1=CC=C(O)C=CC(O)=CC=NCC(O)C1Cc1ccc(N)cc1
C19H23N3O3
MolWeight341.17
TPSA125.09
logP1.1
QED0.53
SAscore4.8
Similarity0.24
Nc1ccc(O)cc1Nc1ccc(O)cc1N[C@H]1CCC[C@H]1O
C17H21N3O3
MolWeight315.16
TPSA110.77
logP2.5
QED0.38
SAscore3.26
Similarity0.24
Nc1ccc(O)cc1Nc1ccc(O)cc1OCc1ccc(O)cc1
C19H18N2O4
MolWeight338.13
TPSA107.97
logP3.45
QED0.36
SAscore2.19
Similarity0.24
CC1=CC=CN(c2cc(O)ccc2Nc2cc(O)ccc2N)C1O
C18H19N3O3
MolWeight325.14
TPSA101.98
logP3.27
QED0.44
SAscore3.5
Similarity0.24
Nc1ccc(O)cc1Nc1ccc(O)cc1OC(O)n1cccc1
C17H17N3O4
MolWeight327.12
TPSA112.9
logP1.94
QED0.28
SAscore3.27
Similarity0.23
[C-]c1cc(O)ccc1Nc1cc(O)ccc1Nc1cc(O)ccc1N
C19H16N3O3-
MolWeight334.12
TPSA110.77
logP2.33
QED0.25
SAscore2.92
Similarity0.23
C=C=CC(O)=CC=CNc1ccccc1C1(O)[C@H]2CC(=O)O[C@@H]1C[C@H](N)CO2
C21H24N2O5
MolWeight384.17
TPSA114.04
logP1.45
QED0.27
SAscore5.71
Similarity0.11
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)109.13
???
Molecular Refractivity (MR)32.519
???
Volume104
???
Density1.049
???
pKa8.35
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot0
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig6
???
Flexibility0.0
???
Stereo Centers0
???
TPSA46.25
???
logS-0.652
???
logP0.974
???
Medicinal Chemistry
QED0.385
???
SAscore1.598
???
SCscore1.375
???
Fsp30.0
???
NPscore0.567
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.291
???
MDCK Permeability-3.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB54.835%
???
VD1.122
???
BBB Penetration--
???
Fu66.785%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.546
???
T1/20.005
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.727
???
IGC500.172
???
LC50FM3.217
???
LC50DM9.126
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???