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CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
Optimized 10
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C(=O)O)C3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
C21H25N5O7S
MolWeight491.15
TPSA159.59
logP0.72
QED0.43
SAscore3.91
Similarity0.68
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)N3CCNC3=O)C(=O)N2[C@H]1C(=O)O
C19H22N4O5S
MolWeight418.13
TPSA119.05
logP1.16
QED0.6
SAscore3.84
Similarity0.59
C=CC=C[C@@H](NC(=O)N1CCN(S(C)(=O)=O)C1=O)C(=O)N[C@@H]1C(=O)N2[C@@H](C)C(C)(C)S[C@H]12
C19H27N5O6S2
MolWeight485.14
TPSA136.2
logP0.54
QED0.4
SAscore4.71
Similarity0.54
CC1(C)S[C@@H](NC(=O)N2CCN(C(=O)c3ccccc3)C2=O)C1C(=O)O
C17H19N3O5S
MolWeight377.1
TPSA107.02
logP1.97
QED0.83
SAscore3.63
Similarity0.45
CN1CCN([C@H](C(=O)N[C@@H]2C(=O)N3C(=O)OC(C)(C)S[C@H]23)c2ccccc2)C1
C19H24N4O4S
MolWeight404.15
TPSA82.19
logP1.89
QED0.76
SAscore4.02
Similarity0.42
CC(C)(C)[C@H](NC(=O)N1CC[C@H](C(=O)O)C1=O)c1ccccc1
C17H22N2O4
MolWeight318.16
TPSA86.71
logP2.39
QED0.84
SAscore3.18
Similarity0.38
CC1(C)S[C@H](NC(=O)N2CC[C@H](S(C)(=O)=O)C2=O)c2ccccc21
C16H20N2O4S2
MolWeight368.09
TPSA83.55
logP1.92
QED0.86
SAscore4.07
Similarity0.36
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCCC3)c3ccco3)C(=O)N21
C17H22N4O4S
MolWeight378.14
TPSA94.89
logP1.26
QED0.77
SAscore3.87
Similarity0.36
CC(C)S[C@H]1C(c2ccccc2)[C@H]1NC(=O)N1CCN(S(C)(=O)=O)CC1=O
C18H25N3O4S2
MolWeight411.13
TPSA86.79
logP1.58
QED0.79
SAscore3.89
Similarity0.36
CC(C)S[C@H]1c2ccccc2[C@H]1NC(=O)N1CCN(S(=O)(=O)C(=O)O)CC1=O
C17H21N3O6S2
MolWeight427.09
TPSA124.09
logP2.09
QED0.75
SAscore4.14
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)539.59
???
Molecular Refractivity (MR)127.025
???
Volume444
???
Density1.215
???
pKa4.864
???
Check Acidacid
???
nHA8
???
nHD3
???
nRot6
???
nRing4
???
MaxRing7
???
nHet15
???
fChar0
???
nRig26
???
Flexibility0.231
???
Stereo Centers4
???
TPSA173.5
???
logS-2.828
???
logP-0.234
???
Medicinal Chemistry
QED0.413
???
SAscore4.039
???
SCscore4.403
???
Fsp30.476
???
NPscore-0.192
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.138
???
MDCK Permeability-5.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB33.369%
???
VD0.411
???
BBB Penetration---
???
Fu30.739%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+++
???
Excretion
CL1.449
???
T1/20.007
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.37
???
IGC501.528
???
LC50FM5.031
???
LC50DM5.828
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???