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N[C@@H](CCSCCCCC(=O)O)C(=O)O
N[C@@H](CCSCCCCC(=O)O)C(=O)O
Optimized 10
C[N+](C)(C)CCCCCSCC[C@H](N)C(=O)O
C12H27N2O2S+
MolWeight263.18
TPSA63.32
logP-0.2
QED0.46
SAscore3.13
Similarity0.55
N[C@@H](CCSCCCCC(=O)OCc1ccccc1)C(=O)O
C16H23NO4S
MolWeight325.13
TPSA89.62
logP1.42
QED0.48
SAscore2.52
Similarity0.52
N[C@@H](CCSCCCCC(=O)O)C(=O)ON[C@@H](CCC1CSC1)C(=O)O
C16H28N2O6S2
MolWeight408.14
TPSA138.95
logP0.57
QED0.23
SAscore3.85
Similarity0.52
CCC1=CC=C(OC(=O)[C@@H](N)CCSCCCCC(=O)O)CC1
C17H27NO4S
MolWeight341.17
TPSA89.62
logP3.63
QED0.44
SAscore3.5
Similarity0.51
N[C@@H](CCSCCCCC1SCCCC1=O)C(=O)O
C13H23NO3S2
MolWeight305.11
TPSA80.39
logP1.37
QED0.64
SAscore3.64
Similarity0.5
N[C@@H](CCSCCCCC(=O)O)C1CC=CPC1
C13H24NO2PS
MolWeight289.13
TPSA63.32
logP1.24
QED0.51
SAscore4.66
Similarity0.49
N[C@@H](CCSCCSCCCCCC(=O)O)C(=O)ON[C@@H]1CCOC1=O
C16H28N2O6S2
MolWeight408.14
TPSA127.95
logP0.3
QED0.21
SAscore3.85
Similarity0.45
N[C@@H](CCSCCCCC(=O)O)C(=O)ON[CH]CCSCc1ccco1
C17H27N2O5S2
MolWeight403.14
TPSA114.79
logP1.48
QED0.28
SAscore3.7
Similarity0.44
N[C@@H](CCSCCCCC(=O)OCCC(=O)n1cccc1)CC(=O)O
C17H26N2O5S
MolWeight370.16
TPSA111.62
logP1.32
QED0.4
SAscore3.3
Similarity0.39
N[C@@H](CCSCC1CCC(=O)NC1)C(=O)O
C10H18N2O3S
MolWeight246.1
TPSA92.42
logP-1.15
QED0.58
SAscore3.46
Similarity0.35
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)235.3
???
Molecular Refractivity (MR)59.04
???
Volume216
???
Density1.089
???
pKa9.049
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot9
???
nRing0
???
MaxRing0
???
nHet6
???
fChar0
???
nRig2
???
Flexibility4.5
???
Stereo Centers1
???
TPSA100.62
???
logS-1.813
???
logP0.776
???
Medicinal Chemistry
QED0.51
???
SAscore2.698
???
SCscore2.952
???
Fsp30.778
???
NPscore0.391
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.416
???
MDCK Permeability-1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB36.293%
???
VD0.541
???
BBB Penetration--
???
Fu86.944%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.784
???
T1/20.031
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity--
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.013
???
IGC50-0.543
???
LC50FM3.766
???
LC50DM9.887
???
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 Rule0 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---
???