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CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
Optimized 10
CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccsc2)cc1)c1ccc(O)cc1)C(C)C
C25H28N2O4S
MolWeight452.18
TPSA87.66
logP4.12
QED0.45
SAscore3.17
Similarity0.47
CNC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)OCc1ccc(-c2ccsc2)cc1)C1CC1
C23H30N2O3S
MolWeight414.2
TPSA67.43
logP3.99
QED0.62
SAscore3.29
Similarity0.36
CNC(=O)[C@@H](NC(=O)[C@H](O)c1ccc(Cc2ccc(C)cc2)cc1)C(C)C
C22H28N2O3
MolWeight368.21
TPSA78.43
logP2.24
QED0.7
SAscore2.78
Similarity0.35
CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C)OCc1ccc(-c2ccsc2)s1)C(C)C
C19H26N2O4S2
MolWeight410.13
TPSA87.66
logP2.2
QED0.59
SAscore3.75
Similarity0.35
CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)Cc1ccc(-c2ccsc2)o1)C(C)C
C18H24N2O5S
MolWeight380.14
TPSA111.8
logP0.86
QED0.55
SAscore3.69
Similarity0.32
CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C)Cc1ccc(CCO)cc1)C(C)C
C19H30N2O4
MolWeight350.22
TPSA98.66
logP0.88
QED0.53
SAscore3.2
Similarity0.32
CNC(=O)[C@@H](NC(=O)[C@H](C)OCc1ccc(C2CCC2)cc1)C(C)C
C20H30N2O3
MolWeight346.23
TPSA67.43
logP2.47
QED0.76
SAscore2.87
Similarity0.29
CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C)OCc1ccc(CC(F)F)cc1)C1CC1
C19H26F2N2O4
MolWeight384.19
TPSA87.66
logP1.05
QED0.57
SAscore3.63
Similarity0.26
CNC(=O)[C@@H]1CCCC[C@@H](O)[C@@H](OCc2ccc(-c3ccsc3)cc2)C(=O)N1
C21H26N2O4S
MolWeight402.16
TPSA87.66
logP1.75
QED0.72
SAscore3.94
Similarity0.25
CNC(=O)[C@@H](NC(=O)[C@H](C)SCc1ccc(-c2ccsc2)c(F)c1)C1CC1
C20H23FN2O2S2
MolWeight406.12
TPSA58.2
logP3.65
QED0.7
SAscore3.32
Similarity0.24
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)778.31
???
Molecular Refractivity (MR)210.35
???
Volume780.59
???
Density1.0
???
Check Acidbase
???
nHA10
???
nHD6
???
nRot23
???
nRing4
???
MaxRing6
???
nHet14
???
fChar0
???
nRig26
???
Flexibility0.88
???
Stereo Centers6
???
TPSA175.32
???
logS-3.158
???
logP3.236
???
Medicinal Chemistry
QED0.08
???
SAscore4.52
???
SCscore4.158
???
Fsp30.4
???
NPscore-0.25
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.367
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA---
???
F20%+++
???
F30%+
???
Distribution
PPB95.932%
???
VD0.297
???
BBB Penetration---
???
Fu27.565%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate---
???
Excretion
CL2.333
???
T1/20.028
???
Toxicity
hERG Blockers+++
???
H-HT---
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.096
???
IGC503.033
???
LC50FM3.606
???
LC50DM6.802
???
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 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+++
???
HIV inhibitor---
???