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CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
Optimized 10
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(O)c2)c1O
C24H22N4O3
MolWeight414.17
TPSA97.52
logP5.23
QED0.43
SAscore2.58
Similarity0.85
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccccn2)c1O
C23H21N5O2
MolWeight399.17
TPSA90.18
logP4.62
QED0.51
SAscore2.61
Similarity0.7
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\N1C(=O)Cc2c(-c3cccc(C(=O)O)c3)cccc21
C27H22N4O4
MolWeight466.16
TPSA102.64
logP3.71
QED0.62
SAscore2.92
Similarity0.7
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(O)c2)n1
C23H21N5O2
MolWeight399.17
TPSA90.18
logP4.71
QED0.64
SAscore2.57
Similarity0.65
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2nn[nH]n2)c1O
C19H18N8O2
MolWeight390.16
TPSA131.75
logP3.06
QED0.46
SAscore2.81
Similarity0.63
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\NC[C@H](O)c1cccc(C(=O)O)c1
C21H22N4O4
MolWeight394.16
TPSA114.59
logP2.53
QED0.65
SAscore3.13
Similarity0.62
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccco2)c1
C22H20N4O2
MolWeight372.16
TPSA70.2
logP4.83
QED0.67
SAscore2.48
Similarity0.61
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)N3CCOCC3)c2)c1
C29H29N5O3
MolWeight495.23
TPSA86.6
logP5.09
QED0.52
SAscore2.57
Similarity0.6
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(C2CC2)c1
C21H22N4O
MolWeight346.18
TPSA57.06
logP4.72
QED0.84
SAscore2.42
Similarity0.53
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(C(=O)CCC(=O)O)n1
C21H21N5O4
MolWeight407.16
TPSA124.32
logP3.2
QED0.54
SAscore2.69
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)442.48
???
Molecular Refractivity (MR)128.071
???
Volume392
???
Density1.129
???
pKa5.568
???
Check Acidacid
???
nHA6
???
nHD3
???
nRot5
???
nRing4
???
MaxRing6
???
nHet8
???
fChar0
???
nRig26
???
Flexibility0.192
???
Stereo Centers0
???
TPSA114.59
???
logS-4.434
???
logP4.565
???
Medicinal Chemistry
QED0.396
???
SAscore2.564
???
SCscore4.574
???
Fsp30.12
???
NPscore-1.072
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.16
???
MDCK Permeability3.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB77.515%
???
VD0.371
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.967
???
T1/20.709
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.923
???
IGC502.405
???
LC50FM5.984
???
LC50DM6.71
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule6 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???