Compound information

Natural Products
ZC1332384
Molecular Formula
C12H16O2S
Molecular Weight
224.087100752 g/mol
Structure
IUPAC Name
5-(2-methoxyphenyl)sulfanylpentan-2-one
InChI
InChI=1S/C12H16O2S/c1-10(13)6-5-9-15-12-8-4-3-7-11(12)14-2/h3-4,7-8H,5-6,9H2,1-2H3
InChI Key
SFHLLNFPMXSXSA-UHFFFAOYSA-N
SMILES
COc1ccccc1SCCCC(C)=O
Source
ZINC000041031037

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 26.3 Å2 LogP 2.247
LogS -2.493 LogD 2.488


Absorption

Property Value Property Value
Pgp inhibitor 0.838 Pgp substrate 0.008
HIA 0.962 F20 % 0.989
F30 % 0.564 Caco-2 -4.339
MDCK -4.403


Distribution

Property Value Property Value
BBB Penetration 0.986 PPB 71.285
VD 2.242 Fu 1.256


Metabolism

Property Value Property Value
CYP1A2 inhibitor 1.0 CYP1A2 substrate 0.382
CYP2A6 substrate 0.676 CYP2B6 substrate 0.694
CYP2C19 inhibitor 0.668 CYP2C19 substrate 0.802
CYP2C8 substrate 0.663 CYP2C9 inhibitor 0.062
CYP2C9 substrate 0.946 CYP2D6 inhibitor 0.067
CYP2D6 substrate 0.758 CYP2E1 substrate 0.547
CYP3A4 inhibitor 0.062 CYP3A4 substrate 0.322


Excretion

Property Value Property Value
T1/2 0.85 CL 9.303


Toxicity

Property Value Property Value
hERG Blockers 0.034 Hepatotoxicity 0.928
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.04
FDAMDD 0.105 Skin Sensitization 0.839
Carcinogenicity 0.575 Eye Corrosion 0.003
Eye Irritation 0.82 Respiratory Toxicity 0.344


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.928 IGC50 2.89
LC50FM 4.09 LC50DM 4.025


Tox21 Pathway

Property Value Property Value
NR-AR 0.118 NR-AR-LBD 0.221
NR-AhR 0.061 NR-Aromatase 0.051
NR-ER 0.327 NR-ER-LBD 0.263
NR-PPAR-gamma 0.288 SR-ARE 0.052
SR-ATAD5 0.457 SR-HSE 0.107
SR-MMP 0.042 SR-p53 0.09


Similar covalent inhibitors

CI000307

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CI000397

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CI000294

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CI000315

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CI000322

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CI000366

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CI000416

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CI000417

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CI000419

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CI000323

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CI000360

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CI000399

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CI000414

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CI000283

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CI000297

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CI000424

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.