BackBack |Pangu Molecule Optimizer
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
Optimized 10
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C12CC2
C28H34N2O5
MolWeight478.25
TPSA95.94
logP3.58
QED0.48
SAscore4.12
Similarity0.77
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)C1Cc2ccccc2C1
C24H29NO3
MolWeight379.21
TPSA55.4
logP3.78
QED0.68
SAscore3.03
Similarity0.73
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CC(=O)N(Cc2ccccc2)C1
C28H35N3O6
MolWeight509.25
TPSA116.25
logP2.49
QED0.4
SAscore3.49
Similarity0.73
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CC1
C20H28N2O5
MolWeight376.2
TPSA95.94
logP1.77
QED0.57
SAscore3.01
Similarity0.72
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1CC=CC1
C22H30N2O5
MolWeight402.22
TPSA95.94
logP2.48
QED0.44
SAscore3.42
Similarity0.71
CCOC(=O)[C@H](CCC(=O)O)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
C21H28N2O7
MolWeight420.19
TPSA133.24
logP0.65
QED0.45
SAscore3.27
Similarity0.7
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1C=CC=CC1
C23H30N2O5
MolWeight414.22
TPSA95.94
logP2.59
QED0.54
SAscore3.7
Similarity0.67
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CCc1ccccc1)CC(=O)O
C25H32N2O5
MolWeight440.23
TPSA95.94
logP2.75
QED0.47
SAscore2.95
Similarity0.66
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(Cc1ccccc1)C1CC1
C25H32N2O3
MolWeight408.24
TPSA58.64
logP4.08
QED0.58
SAscore2.88
Similarity0.66
CCOC(=O)N[C@H](CCc1ccccc1)C(=O)N(C)C1Cc2ccccc2C1
C23H28N2O3
MolWeight380.21
TPSA58.64
logP3.23
QED0.8
SAscore2.67
Similarity0.66
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)452.23
???
Molecular Refractivity (MR)124.77
???
Volume474.8
???
Density0.95
???
Check Acidacid
???
nHA5
???
nHD2
???
nRot13
???
nRing3
???
MaxRing9
???
nHet7
???
fChar0
???
nRig19
???
Flexibility0.68
???
Stereo Centers2
???
TPSA95.94
???
logS-4.312
???
logP3.014
???
Medicinal Chemistry
QED0.51
???
SAscore3.19
???
SCscore3.588
???
Fsp30.42
???
NPscore-0.27
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.279
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.243%
???
VD0.826
???
BBB Penetration---
???
Fu13.109%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL6.622
???
T1/20.988
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.909
???
IGC503.036
???
LC50FM5.98
???
LC50DM6.936
???
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---
???