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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
Optimized 10
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)c1ccccc1
C27H35N3O7S
MolWeight545.22
TPSA150.9
logP2.53
QED0.32
SAscore3.82
Similarity0.77
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN)C(O)S(=O)(=O)O
C19H31N3O7S
MolWeight445.19
TPSA168.05
logP0.87
QED0.29
SAscore3.45
Similarity0.69
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)C1CCNC1=O
C18H25N3O6S
MolWeight411.15
TPSA130.67
logP0.92
QED0.58
SAscore3.32
Similarity0.69
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[CH]CC1CCNC1=O
C20H28N3O4
MolWeight374.21
TPSA96.53
logP1.8
QED0.62
SAscore3.47
Similarity0.68
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CC1CCNC1=O
C19H28N2O4
MolWeight348.2
TPSA87.66
logP2.32
QED0.67
SAscore3.35
Similarity0.67
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCNC1=O
C18H25N3O4
MolWeight347.18
TPSA96.53
logP1.62
QED0.69
SAscore2.89
Similarity0.65
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCC1=O)C(F)F
C22H30F2N2O4
MolWeight424.22
TPSA84.5
logP3.94
QED0.6
SAscore3.5
Similarity0.63
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@@H]1CC1CCNC1=O
C22H31N3O4
MolWeight401.23
TPSA87.74
logP2.42
QED0.7
SAscore3.49
Similarity0.59
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)C1CCNC1=O
C18H26N2O4
MolWeight334.19
TPSA87.66
logP2.23
QED0.71
SAscore3.41
Similarity0.59
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CO)C1CCNC1
C20H31N3O4
MolWeight377.23
TPSA99.69
logP1.34
QED0.52
SAscore3.3
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)485.56
???
Molecular Refractivity (MR)118.225
???
Volume429
???
Density1.132
???
pKa5.75
???
Check Acidacid
???
nHA7
???
nHD5
???
nRot11
???
nRing2
???
MaxRing6
???
nHet12
???
fChar0
???
nRig16
???
Flexibility0.688
???
Stereo Centers4
???
TPSA171.13
???
logS-3.237
???
logP0.545
???
Medicinal Chemistry
QED0.283
???
SAscore3.843
???
SCscore3.958
???
Fsp30.571
???
NPscore0.247
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.15
???
MDCK Permeability-5.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA-
???
F20%---
???
F30%---
???
Distribution
PPB84.067%
???
VD0.411
???
BBB Penetration--
???
Fu37.952%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.909
???
T1/20.052
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.422
???
IGC501.701
???
LC50FM5.178
???
LC50DM6.492
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???