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CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
Optimized 10
CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1=O
C29H30ClN3O3
MolWeight503.2
TPSA78.51
logP4.54
QED0.48
SAscore2.89
Similarity0.71
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(Cl)c1)C(=O)N[C@H]1CCCCN(Cc2ccco2)C1=O
C23H26ClN3O6
MolWeight475.15
TPSA128.95
logP1.53
QED0.54
SAscore3.17
Similarity0.58
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@H]1CCc2ccccc21
C22H22N2O5
MolWeight394.15
TPSA112.57
logP1.54
QED0.62
SAscore3.05
Similarity0.56
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)NC1CCC[C@H](c2ccccc2)C1
C25H28N2O5
MolWeight436.2
TPSA112.57
logP2.36
QED0.55
SAscore3.28
Similarity0.56
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCC2c3ccccc3CN2C1
C26H29N3O5
MolWeight463.21
TPSA115.81
logP2.44
QED0.54
SAscore3.53
Similarity0.53
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(C=O)Cc2ccc(F)cc2C1
C27H30FN3O6
MolWeight511.21
TPSA132.88
logP2.18
QED0.47
SAscore3.97
Similarity0.51
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN1C1CC1
C21H27N3O5
MolWeight401.2
TPSA115.81
logP0.62
QED0.57
SAscore3.42
Similarity0.5
CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1C)C(=O)N[C@H]1CCCCN(C(=O)O)C1
C25H31N3O4
MolWeight437.23
TPSA98.74
logP3.26
QED0.65
SAscore2.93
Similarity0.49
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(F)c1)C(=O)Nc1ccc(CN2CCCC2)cc1
C23H26FN3O4
MolWeight427.19
TPSA98.74
logP2.45
QED0.6
SAscore2.53
Similarity0.49
CC(=O)N[C@@H](Cc1ccc(C(=O)O)c(F)c1)C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1
C24H27FN2O4
MolWeight426.2
TPSA95.5
logP2.79
QED0.63
SAscore3.14
Similarity0.49
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)555.63
???
Molecular Refractivity (MR)153.174
???
Volume505
???
Density1.1
???
pKa5.021
???
Check Acidacid
???
nHA5
???
nHD3
???
nRot10
???
nRing4
???
MaxRing7
???
nHet9
???
fChar0
???
nRig30
???
Flexibility0.333
???
Stereo Centers2
???
TPSA132.88
???
logS-4.127
???
logP3.609
???
Medicinal Chemistry
QED0.328
???
SAscore3.255
???
SCscore4.672
???
Fsp30.281
???
NPscore-0.363
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.451
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.927%
???
VD0.29
???
BBB Penetration---
???
Fu9.177%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL1.722
???
T1/20.846
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.385
???
IGC502.186
???
LC50FM5.8
???
LC50DM5.936
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???