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CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
Optimized 10
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CC3CCC2CC3)ccc1C(=O)O
C29H38N2O4
MolWeight478.28
TPSA78.87
logP5.41
QED0.46
SAscore3.72
Similarity0.71
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)cc2c1C(=O)NC2=O
C28H35N3O4
MolWeight477.26
TPSA87.74
logP4.78
QED0.52
SAscore3.1
Similarity0.68
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2cccc3c2CC3)ccc1N1CCCC1
C27H36N2O2
MolWeight420.28
TPSA41.57
logP5.27
QED0.6
SAscore2.91
Similarity0.67
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2cccc3c2CC3)ccc1C(=O)O
C24H29NO4
MolWeight395.21
TPSA75.63
logP4.22
QED0.66
SAscore2.86
Similarity0.66
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2cc3ccc2CC3)ccc1C(=O)O
C24H29NO4
MolWeight395.21
TPSA75.63
logP4.46
QED0.66
SAscore3.7
Similarity0.63
CCOc1cc(C(=O)N[C@@H](CC(C)C)CN2CCCCC2)ccc1C(=O)O
C21H32N2O4
MolWeight376.24
TPSA78.87
logP3.81
QED0.69
SAscore2.63
Similarity0.54
CCOc1cc(CC(=O)NC(CN(C)C)C(=O)N2CCCC[C@H]2c2ccccc2)ccc1C(=O)O
C27H35N3O5
MolWeight481.26
TPSA99.18
logP2.86
QED0.54
SAscore3.09
Similarity0.54
CCOc1cc(CC(=O)N[C@@H](CC(C)C)CN2CCCC[C@H]2C(=O)O)ccc1C(=O)O
C23H34N2O6
MolWeight434.24
TPSA116.17
logP2.87
QED0.49
SAscore3.14
Similarity0.53
CCOc1cc(CC(=O)Nc2ccccc2CC)ccc1C(=O)O
C19H21NO4
MolWeight327.15
TPSA75.63
logP3.44
QED0.82
SAscore1.84
Similarity0.52
CCOc1cc(C(=O)N[C@@H](CC(C)C)c2ccccc2O)ccc1C
C21H27NO3
MolWeight341.2
TPSA58.56
logP4.29
QED0.77
SAscore2.48
Similarity0.46
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)452.6
???
Molecular Refractivity (MR)131.119
???
Volume440
???
Density1.029
???
pKa6.193
???
Check Acidacid
???
nHA4
???
nHD2
???
nRot10
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig20
???
Flexibility0.5
???
Stereo Centers1
???
TPSA78.87
???
logS-4.852
???
logP5.22
???
Medicinal Chemistry
QED0.517
???
SAscore2.767
???
SCscore4.213
???
Fsp30.481
???
NPscore-0.786
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.025
???
MDCK Permeability4.6e-06
???
Pgp-inhibitor-
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.699%
???
VD0.403
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.361
???
T1/20.984
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.042
???
IGC502.052
???
LC50FM6.389
???
LC50DM7.375
???
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 Rule1 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---
???