BackBack |Pangu Molecule Optimizer
COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
Optimized 10
COc1ccnc2[nH]cc(-c3ccnc(C4CC4)n3)c12
C15H14N4O
MolWeight266.12
TPSA63.69
logP3.24
QED0.79
SAscore2.63
Similarity0.72
COc1ccnc2[nH]cc(C3=CC=NC=CC(c4ccnc(N)n4)=C3)c12
C19H16N6O
MolWeight344.14
TPSA102.07
logP2.53
QED0.76
SAscore3.49
Similarity0.64
COc1ccnc2[nH]cc(-c3ccnc(-c4ccnc(N)n4)c3C(=O)O)c12
C18H14N6O3
MolWeight362.11
TPSA139.9
logP1.62
QED0.5
SAscore2.87
Similarity0.63
COc1ccnc2[nH]cc(C3=CC=NC(c4ccnc(N)n4)=NC(C)=N3)c12
C18H16N8O
MolWeight360.14
TPSA126.79
logP1.91
QED0.74
SAscore3.54
Similarity0.62
COc1ccnc2[nH]cc(-c3ccnc(C)c3)c12
C14H13N3O
MolWeight239.11
TPSA50.8
logP2.82
QED0.75
SAscore2.43
Similarity0.62
COc1ccnc2[nH]cc(-c3ccnc(-c4ccnnc4)n3)c12
C16H12N6O
MolWeight304.11
TPSA89.47
logP1.7
QED0.63
SAscore2.75
Similarity0.62
COCCNc1cc(-c2c[nH]c3nccc(OC)c23)ccc1-c1ccnc(N)n1
C21H22N6O2
MolWeight390.18
TPSA110.97
logP3.08
QED0.42
SAscore2.73
Similarity0.6
COc1ccnc2[nH]cc(-c3ccn[nH]3)c12
C11H10N4O
MolWeight214.09
TPSA66.59
logP1.57
QED0.68
SAscore2.71
Similarity0.6
COCc1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
C13H13N5O
MolWeight255.11
TPSA89.71
logP1.53
QED0.74
SAscore2.56
Similarity0.57
COc1ccnc2[nH]cc(-c3ccnc(N)c3-c3cnn[nH]3)c12
C15H13N7O
MolWeight307.12
TPSA118.39
logP1.47
QED0.53
SAscore3.3
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)241.25
???
Molecular Refractivity (MR)68.084
???
Volume207
???
Density1.165
???
pKa7.681
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot2
???
nRing3
???
MaxRing9
???
nHet6
???
fChar0
???
nRig16
???
Flexibility0.125
???
Stereo Centers0
???
TPSA89.71
???
logS-3.353
???
logP1.611
???
Medicinal Chemistry
QED0.711
???
SAscore2.546
???
SCscore3.543
???
Fsp30.083
???
NPscore-0.145
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.998
???
MDCK Permeability-1.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB53.965%
???
VD1.621
???
BBB Penetration-
???
Fu38.325%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL1.359
???
T1/20.349
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.71
???
IGC500.573
???
LC50FM3.94
???
LC50DM9.844
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???