BackBack |Pangu Molecule Optimizer
CC(=O)[C@@H](N)COCc1ccccc1
CC(=O)[C@@H](N)COCc1ccccc1
Optimized 10
CC(=O)[C@@H](N)COCC(=O)[C@@H](N)COCc1ccccc1
C15H22N2O4
MolWeight294.16
TPSA104.64
logP-0.3
QED0.63
SAscore3.19
Similarity0.67
CC(=O)[C@@H](N)COCc1cccc2ccccc12
C15H17NO2
MolWeight243.13
TPSA52.32
logP2.23
QED0.88
SAscore2.46
Similarity0.58
CC(=O)[C@@H](N)CCC(C)C1C[C@@H](COCc2ccccc2)O1
C18H27NO3
MolWeight305.2
TPSA61.55
logP2.48
QED0.76
SAscore3.56
Similarity0.54
CC(=O)[C@@H](N)COCc1ccccc1CC(=O)OCc1ccccc1
C20H23NO4
MolWeight341.16
TPSA78.62
logP2.1
QED0.71
SAscore2.58
Similarity0.53
CC(=O)[C@@H](N)COCc1ccccc1C1C=CC=C1
C16H19NO2
MolWeight257.14
TPSA52.32
logP1.83
QED0.85
SAscore3.29
Similarity0.52
CC(=O)[C@@H](N)Cc1ccccc1CC(=O)[C@@H](N)COCc1ccccc1
C21H26N2O3
MolWeight354.19
TPSA95.41
logP1.22
QED0.68
SAscore3.07
Similarity0.51
CC(=O)[C@@H](N)COCc1ccccc1C(C)(O)c1ccccc1
C19H23NO3
MolWeight313.17
TPSA72.55
logP2.07
QED0.82
SAscore3.05
Similarity0.49
CC(=O)[C@@H](N)COCc1ccccc1C[N+]1(C)CCC1
C16H25N2O2+
MolWeight277.19
TPSA52.32
logP1.12
QED0.77
SAscore3.31
Similarity0.49
CC(=O)[C@@H](N)COCc1ccccc1CC(=O)C1CC1
C16H21NO3
MolWeight275.15
TPSA69.39
logP1.4
QED0.78
SAscore2.84
Similarity0.49
CC(=O)[C@@H](N)COCc1ccccc1CC(=O)[C@@H](N)C1CC1
C17H24N2O3
MolWeight304.18
TPSA95.41
logP0.64
QED0.71
SAscore3.38
Similarity0.46
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)193.25
???
Molecular Refractivity (MR)54.754
???
Volume188
???
Density1.028
???
pKa6.409
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot5
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig7
???
Flexibility0.714
???
Stereo Centers1
???
TPSA52.32
???
logS-1.626
???
logP1.119
???
Medicinal Chemistry
QED0.762
???
SAscore2.329
???
SCscore1.594
???
Fsp30.364
???
NPscore-0.166
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.116
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB51.587%
???
VD1.592
???
BBB Penetration++
???
Fu72.545%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.613
???
T1/20.201
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.262
???
IGC500.083
???
LC50FM2.993
???
LC50DM9.103
???
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 Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???