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NC(=O)CN(CC(=O)O)CC(=O)O
NC(=O)CN(CC(=O)O)CC(=O)O
Optimized 10
NC(=O)CN(CC(=O)O)CC(=O)ONC1(CC(=O)O)C=CC1
C12H17N3O7
MolWeight315.11
TPSA159.26
logP-1.77
QED0.27
SAscore3.87
Similarity0.52
C=CC(NOC(=O)CN(CC(N)=O)CC(=O)O)C1CC1
C12H19N3O5
MolWeight285.13
TPSA121.96
logP-0.8
QED0.34
SAscore3.71
Similarity0.48
NC(=O)CN(CC(=O)O)CC(=O)ONC(=O)C1C=CC=CC1
C13H17N3O6
MolWeight311.11
TPSA139.03
logP-1.33
QED0.49
SAscore3.69
Similarity0.43
NC(=O)CN(CC(=O)O)CC(=O)ONC(=O)C1=C2C=C[SH]1C2
C12H15N3O6S
MolWeight329.07
TPSA139.03
logP-1.48
QED0.32
SAscore5.21
Similarity0.43
NC(=O)CN(CC(=O)O)CC(=O)OOC1=CC=CC=CCC1
C14H18N2O6
MolWeight310.12
TPSA119.16
logP0.02
QED0.48
SAscore3.37
Similarity0.42
CC(C)(COC(=O)CN(CC(N)=O)CC(=O)O)CN(CC(=O)O)C1C=CC=C1
C18H27N3O7
MolWeight397.18
TPSA150.47
logP-0.67
QED0.34
SAscore3.28
Similarity0.42
CC(C)CN1CC=CC(NOC(=O)CN(CC(N)=O)CC(=O)O)C1
C15H26N4O5
MolWeight342.19
TPSA125.2
logP-1.14
QED0.33
SAscore3.83
Similarity0.4
NC(=O)CN(CC(=O)O)Cc1ccccc1NC(=O)CN(CC(=O)O)C1CC1
C18H24N4O6
MolWeight392.17
TPSA153.27
logP-0.52
QED0.37
SAscore2.44
Similarity0.4
NC(=O)CN(CC(=O)O)CC(=O)ON=CC1C=Nc2ccccc21
C15H16N4O5
MolWeight332.11
TPSA134.65
logP-0.57
QED0.39
SAscore3.69
Similarity0.39
CN(Cc1ccc(OC(=O)CN(CC(N)=O)CC(=O)O)cc1)C1CC1
C17H23N3O5
MolWeight349.16
TPSA113.17
logP-0.31
QED0.45
SAscore2.38
Similarity0.38
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)190.06
???
Molecular Refractivity (MR)40.91
???
Volume170.37
???
Density1.12
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot6
???
nRing0
???
MaxRing0
???
nHet7
???
fChar0
???
nRig3
???
Flexibility2.0
???
Stereo Centers0
???
TPSA120.93
???
logS-0.354
???
logP-2.038
???
Medicinal Chemistry
QED0.44
???
SAscore2.23
???
SCscore2.069
???
Fsp30.5
???
NPscore-0.66
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.104
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA-
???
F20%+++
???
F30%++
???
Distribution
PPB2.147%
???
VD0.576
???
BBB Penetration++
???
Fu87.639%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL3.38
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT+++
???
DILI+
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.171
???
IGC50-1.429
???
LC50FM2.212
???
LC50DM1.894
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???