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CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl
CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl
Optimized 10
CONC(=O)c1ccccc1Nc1cc(NC(=O)c2cc(C)nn2C)ncc1Cl
C19H19ClN6O3
MolWeight414.12
TPSA110.17
logP2.33
QED0.53
SAscore2.58
Similarity0.69
CONC(=O)c1ccccc1Nc1cc(NC2CC(C)=NN2C(C)C)ncc1Cl
C20H25ClN6O2
MolWeight416.17
TPSA90.88
logP3.66
QED0.59
SAscore3.57
Similarity0.67
CONC(=O)c1ccccc1NC1=CC(Nc2cc(C)nn2C(C)C)=NC1O
C19H24N6O3
MolWeight384.19
TPSA112.8
logP1.6
QED0.57
SAscore3.72
Similarity0.66
CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C)no1
C16H18N6O3
MolWeight342.14
TPSA106.24
logP2.05
QED0.59
SAscore2.82
Similarity0.58
CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)nn1C(=O)N1CCOCC1
C23H30N8O4
MolWeight482.24
TPSA127.57
logP2.63
QED0.44
SAscore3.13
Similarity0.58
CONC(=O)c1ccccc1Nc1cc(C)ncc1C(C)C
C17H21N3O2
MolWeight299.16
TPSA63.25
logP3.18
QED0.83
SAscore2.43
Similarity0.58
CONC(=O)c1ccccc1Nc1cc(-n2cc(C)cnc2=O)ncc1Cl
C18H16ClN5O3
MolWeight385.09
TPSA98.14
logP2.13
QED0.66
SAscore2.76
Similarity0.57
CONC(=O)c1ccccc1Nc1cc(C)nn1C(C)c1csnn1
C16H18N6O2S
MolWeight358.12
TPSA93.96
logP2.05
QED0.66
SAscore3.47
Similarity0.57
CONC(=O)[C@H]1CCC[C@@H]1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl
C19H27ClN6O2
MolWeight406.19
TPSA93.1
logP3.9
QED0.61
SAscore3.74
Similarity0.56
CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)ncc2C)ncn1
C19H20N6O2
MolWeight364.16
TPSA101.06
logP2.56
QED0.58
SAscore2.56
Similarity0.55
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)414.9
???
Molecular Refractivity (MR)114.079
???
Volume365
???
Density1.137
???
pKa5.783
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot7
???
nRing3
???
MaxRing6
???
nHet9
???
fChar0
???
nRig18
???
Flexibility0.389
???
Stereo Centers0
???
TPSA93.1
???
logS-4.282
???
logP4.599
???
Medicinal Chemistry
QED0.489
???
SAscore2.744
???
SCscore4.036
???
Fsp30.25
???
NPscore-1.678
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.638
???
MDCK Permeability1.7e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.152%
???
VD1.24
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL0.935
???
T1/20.946
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+++
???
AMES Toxicity-
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.746
???
IGC502.407
???
LC50FM6.003
???
LC50DM7.264
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???