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C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
Optimized 10
C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]c1=N
C16H23N5O
MolWeight301.19
TPSA121.64
logP0.72
QED0.69
SAscore3.78
Similarity0.76
C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(=O)C(C)(C)C)cc2[nH]1
C16H22N4O2
MolWeight302.17
TPSA114.86
logP1.09
QED0.75
SAscore3.43
Similarity0.73
C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)c3ccccc3)cc2[nH]1
C20H24N4O
MolWeight336.2
TPSA97.79
logP2.47
QED0.67
SAscore3.26
Similarity0.65
C[C@@H](C(N)=O)[C@H](N)c1cnc2cc(C(C)(C)C)ccc2n1
C16H22N4O
MolWeight286.18
TPSA94.89
logP2.05
QED0.9
SAscore3.39
Similarity0.63
C[C@@H](C(N)=O)[C@H](N)C1=Nc2ccc(C(C)(C)C)cc21
C15H21N3O
MolWeight259.17
TPSA81.47
logP1.79
QED0.87
SAscore3.66
Similarity0.61
C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2n1-c1ncc(C(N)=O)[nH]1
C19H25N7O2
MolWeight383.21
TPSA158.7
logP1.14
QED0.52
SAscore3.91
Similarity0.52
C[C@H](C(N)=O)[C@@H](N)c1nnc2ccc(C(C)(C)C)cn12
C14H21N5O
MolWeight275.17
TPSA99.3
logP1.24
QED0.88
SAscore3.57
Similarity0.51
CC(C)c1ccc2nc(-n3c([C@@H](N)[C@@H](C)C(N)=O)nc4ccc(C(C)(C)C)cc43)[nH]c2c1
C25H32N6O
MolWeight432.26
TPSA115.61
logP4.29
QED0.43
SAscore3.67
Similarity0.51
C[C@@H](C(N)=O)[C@H](N)c1ncccc1-c1nc2ccc(C(C)(C)C)cc2n1C
C21H27N5O
MolWeight365.22
TPSA99.82
logP2.71
QED0.74
SAscore3.5
Similarity0.5
C[C@@H](C(N)=O)[C@H](N)c1nc(C(C)(C)C)c2ccccc2n1
C16H22N4O
MolWeight286.18
TPSA94.89
logP2.08
QED0.9
SAscore3.42
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)274.37
???
Molecular Refractivity (MR)80.081
???
Volume267
???
Density1.028
???
pKa7.697
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot3
???
nRing2
???
MaxRing9
???
nHet5
???
fChar0
???
nRig11
???
Flexibility0.273
???
Stereo Centers2
???
TPSA97.79
???
logS-3.407
???
logP1.982
???
Medicinal Chemistry
QED0.798
???
SAscore3.324
???
SCscore3.582
???
Fsp30.467
???
NPscore-1.002
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.196
???
MDCK Permeability2.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB51.897%
???
VD1.393
???
BBB Penetration+
???
Fu60.357%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL1.705
???
T1/20.514
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.17
???
IGC500.547
???
LC50FM4.578
???
LC50DM10.395
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 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---
???