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C[C@H](CC(=O)O)[C@H](N)C(=O)O
C[C@H](CC(=O)O)[C@H](N)C(=O)O
Optimized 10
C[C@H](CC(=O)O)[C@H](N)C(=O)OC[C@@H](C#N)C(=O)O
C10H14N2O6
MolWeight258.09
TPSA150.71
logP-0.91
QED0.5
SAscore3.85
Similarity0.52
C[C@H](CC(=O)O)[C@H](N)C(=O)OC[C@H]1CCOC1=O
C11H17NO6
MolWeight259.11
TPSA115.92
logP-0.71
QED0.62
SAscore3.72
Similarity0.42
CC(C)OC(=O)C(N)[C@H](C(C)C)[C@H](C)CC(=O)O
C13H25NO4
MolWeight259.18
TPSA89.62
logP2.05
QED0.68
SAscore3.7
Similarity0.41
C[C@H](C(=O)N1CCCCC1)[C@H](COC(=O)[C@@H](N)[C@H](C)CC(=O)O)CC(=O)O
C18H30N2O7
MolWeight386.21
TPSA147.23
logP0.11
QED0.47
SAscore3.83
Similarity0.32
C[C@@H]([C@H](COC(=O)[C@@H](N)[C@H](C)CC(=O)O)CC(=O)O)C(F)(F)c1cccnc1
C18H24F2N2O6
MolWeight402.16
TPSA139.81
logP0.79
QED0.48
SAscore4.13
Similarity0.31
C[C@H](c1ccc(Cl)cc1)[C@H](COC(=O)[C@@H](N)[C@H](C)CC(=O)O)C1CC1
C19H26ClNO4
MolWeight367.16
TPSA89.62
logP2.7
QED0.65
SAscore3.79
Similarity0.31
C[C@H](CC(=O)O)c1ccccc1C[C@H](CC(=O)O)[C@H](N)C(=O)C1CC1
C19H25NO5
MolWeight347.17
TPSA117.69
logP1.69
QED0.6
SAscore3.62
Similarity0.29
C[C@H](CC(=O)O)[C@H](N)C(=O)OC[C@H](CC(=O)OC1CCCC1)[C@H](N)CC(=O)OCl
C18H29ClN2O8
MolWeight436.16
TPSA168.24
logP1.07
QED0.37
SAscore4.26
Similarity0.27
Cc1ccc([C@@H](N)[C@H](C)CC(=O)O)cc1-c1ccccc1
C18H21NO2
MolWeight283.16
TPSA63.32
logP3.95
QED0.88
SAscore2.77
Similarity0.25
C[C@H](CC(=O)O)C(=O)OC[C@H](Cc1ccccc1)N(C)C(=O)c1ccc(C#N)cc1
C23H24N2O5
MolWeight408.17
TPSA107.7
logP3.02
QED0.64
SAscore3.1
Similarity0.17
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)161.16
???
Molecular Refractivity (MR)37.028
???
Volume146
???
Density1.104
???
pKa8.955
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot4
???
nRing0
???
MaxRing0
???
nHet5
???
fChar0
???
nRig2
???
Flexibility2.0
???
Stereo Centers2
???
TPSA100.62
???
logS-0.799
???
logP-0.491
???
Medicinal Chemistry
QED0.516
???
SAscore3.097
???
SCscore2.729
???
Fsp30.667
???
NPscore0.841
???
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 Permeability0.513
???
MDCK Permeability-3.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB4.120%
???
VD0.383
???
BBB Penetration-
???
Fu85.027%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.05
???
T1/20.014
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors-0.351
???
IGC50-0.549
???
LC50FM2.819
???
LC50DM9.802
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor-
???
HIV inhibitor---
???