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Nc1ccc(O)cc1
Nc1ccc(O)cc1
Optimized 10
Nc1ccc(O)cc1
C6H7NO
MolWeight109.05
TPSA46.25
logP0.16
QED0.38
SAscore1.6
Similarity1.0
N=c1ccc(N)ccc1Nc1ccc(O)cc1Oc1ccc(O)cc1
C19H17N3O3
MolWeight335.13
TPSA111.59
logP2.63
QED0.47
SAscore2.45
Similarity0.31
NC=CC=C(O)c1ccc(N)cc1O
C10H12N2O2
MolWeight192.09
TPSA92.5
logP0.88
QED0.32
SAscore3.17
Similarity0.28
Nc1ccc(O)cc1Nc1ccc(O)cc1OC(O)C1CC1
C16H18N2O4
MolWeight302.13
TPSA107.97
logP2.0
QED0.33
SAscore3.07
Similarity0.26
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
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)cc1OC1C=CC=C(O)C1
C18H18N2O4
MolWeight326.13
TPSA107.97
logP3.91
QED0.43
SAscore3.43
Similarity0.23
C[N-]c1cc(O)ccc1Oc1cc(O)ccc1Nc1cc(O)ccc1N
C19H18N3O4-
MolWeight352.13
TPSA122.07
logP4.2
QED0.34
SAscore3.13
Similarity0.22
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)109.05
???
Molecular Refractivity (MR)32.52
???
Volume115.65
???
Density0.94
???
Check Acidbase
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nHA2
???
nHD2
???
nRot0
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig6
???
Flexibility0.0
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Stereo Centers0
???
TPSA46.25
???
logS-0.381
???
logP0.165
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Medicinal Chemistry
QED0.38
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SAscore1.6
???
SCscore1.375
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Fsp30.0
???
NPscore0.57
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.291
???
MDCK Permeability-0.0
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Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%++
???
F30%---
???
Distribution
PPB44.883%
???
VD1.586
???
BBB Penetration---
???
Fu68.949%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL3.754
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT+++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+++
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Carcinogencity---
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.774
???
IGC50-0.011
???
LC50FM3.345
???
LC50DM5.765
???
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)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule3 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule4 alert(s)
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Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???