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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Optimized 10
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[C@@H](O)[C@@H](C)O
C14H19NO5
MolWeight281.13
TPSA106.86
logP-0.51
QED0.58
SAscore3.19
Similarity0.68
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1C=CC=C1
C16H18N2O3
MolWeight286.13
TPSA78.43
logP0.53
QED0.76
SAscore3.07
Similarity0.59
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC1C=CC=C1
C16H17NO4
MolWeight287.12
TPSA75.63
logP1.15
QED0.8
SAscore3.15
Similarity0.59
CC(=O)N[C@@H](Cc1ccc(O)cc1)C1CC1
C13H17NO2
MolWeight219.13
TPSA49.33
logP1.52
QED0.81
SAscore2.48
Similarity0.58
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccccc1
C17H17NO4
MolWeight299.12
TPSA75.63
logP1.67
QED0.65
SAscore2.25
Similarity0.57
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C(=O)O)cc1
C18H18N2O5
MolWeight342.12
TPSA115.73
logP1.51
QED0.64
SAscore2.25
Similarity0.56
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)c1cccs1
C17H19NO4S
MolWeight333.1
TPSA75.63
logP2.74
QED0.8
SAscore3.0
Similarity0.55
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1
C18H19NO5
MolWeight329.13
TPSA95.86
logP1.51
QED0.7
SAscore2.37
Similarity0.55
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC[n+]1ccc(O)cc1
C17H19N2O5+
MolWeight331.13
TPSA99.74
logP0.32
QED0.53
SAscore3.09
Similarity0.55
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC(=O)N[C@@H](CO)C1CC1
C18H24N2O6
MolWeight364.16
TPSA124.96
logP0.09
QED0.45
SAscore3.05
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)223.23
???
Molecular Refractivity (MR)57.051
???
Volume202
???
Density1.105
???
pKa7.877
???
Check Acidacid
???
nHA3
???
nHD3
???
nRot4
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig8
???
Flexibility0.5
???
Stereo Centers1
???
TPSA86.63
???
logS-1.621
???
logP0.524
???
Medicinal Chemistry
QED0.694
???
SAscore2.144
???
SCscore1.971
???
Fsp30.273
???
NPscore0.306
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.753
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB51.118%
???
VD0.402
???
BBB Penetration--
???
Fu71.855%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.0
???
T1/20.787
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors0.491
???
IGC50-0.43
???
LC50FM3.049
???
LC50DM8.971
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???