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CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O
Optimized 10
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)NC1C(=O)O
C23H27N3O4S
MolWeight441.17
TPSA107.53
logP2.55
QED0.5
SAscore3.42
Similarity1.0
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)CCc2ccccc2)N[C@H]1C(=O)O
C24H28N2O4S
MolWeight440.18
TPSA95.5
logP3.11
QED0.56
SAscore3.53
Similarity0.81
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)NC(=O)C1=O
C23H25N3O4S
MolWeight439.16
TPSA104.37
logP2.08
QED0.57
SAscore3.41
Similarity0.71
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)OCc2ccccc2)N[C@H]1C(=O)N1CC1
C25H29N3O4S
MolWeight467.19
TPSA87.51
logP2.94
QED0.46
SAscore3.57
Similarity0.68
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccc(CO)cc2)N[C@H]1c1ccccc1
C29H33N3O3S
MolWeight503.22
TPSA90.46
logP3.99
QED0.36
SAscore3.57
Similarity0.65
CC1(C)SC([C@H](NC(=O)Cc2ccccc2)C(=O)NC2CC2)N[C@H]1C(=O)O
C19H25N3O4S
MolWeight391.16
TPSA107.53
logP1.32
QED0.55
SAscore3.57
Similarity0.64
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)CC2CC2)N[C@H]1C(=O)O
C20H26N2O4S
MolWeight390.16
TPSA95.5
logP2.16
QED0.63
SAscore3.73
Similarity0.61
CN(C)C(=O)[C@@H]1N[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)N2Cc3ccccc3C2=O)SC1(C)C
C26H30N4O4S
MolWeight494.2
TPSA98.82
logP2.67
QED0.64
SAscore3.93
Similarity0.56
CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NC2CC2)SC1(C)C
C20H28N4O3S
MolWeight404.19
TPSA99.33
logP0.95
QED0.53
SAscore3.67
Similarity0.55
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)CO)Nc2ccccc21
C21H24N2O3S
MolWeight384.15
TPSA78.43
logP2.62
QED0.71
SAscore3.58
Similarity0.54
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)441.55
???
Molecular Refractivity (MR)120.383
???
Volume398
???
Density1.109
???
pKa5.555
???
Check Acidacid
???
nHA5
???
nHD4
???
nRot8
???
nRing3
???
MaxRing6
???
nHet8
???
fChar0
???
nRig20
???
Flexibility0.4
???
Stereo Centers3
???
TPSA107.53
???
logS-3.113
???
logP1.925
???
Medicinal Chemistry
QED0.499
???
SAscore3.423
???
SCscore3.296
???
Fsp30.348
???
NPscore-0.296
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.495
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%---
???
F30%---
???
Distribution
PPB80.721%
???
VD0.405
???
BBB Penetration---
???
Fu12.751%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL0.81
???
T1/20.931
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.725
???
IGC501.919
???
LC50FM5.466
???
LC50DM7.064
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???