Compound information

Natural Products
ZC1075577
Molecular Formula
C16H12O2
Molecular Weight
236.083729624 g/mol
Structure
IUPAC Name
3-(4-methoxyphenyl)-1-phenyl-prop-2-yn-1-one
InChI
InChI=1S/C16H12O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-8,10-11H,1H3
InChI Key
TYEOTDIJUTZNMM-UHFFFAOYSA-N
SMILES
COc1ccc(C#CC(=O)c2ccccc2)cc1
Source
ZINC000005513520

Warheads

Michael Acceptor


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 2
Heteroatom Count 2 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 26.3 Å2 LogP 3.999
LogS -4.335 LogD 3.593


Absorption

Property Value Property Value
Pgp inhibitor 0.107 Pgp substrate 0.001
HIA 0.961 F20 % 0.982
F30 % 0.489 Caco-2 -4.628
MDCK -4.661


Distribution

Property Value Property Value
BBB Penetration 0.069 PPB 94.307
VD 0.768 Fu 1.783


Metabolism

Property Value Property Value
CYP1A2 inhibitor 1.0 CYP1A2 substrate 0.697
CYP2A6 substrate 0.72 CYP2B6 substrate 0.712
CYP2C19 inhibitor 0.763 CYP2C19 substrate 0.854
CYP2C8 substrate 0.647 CYP2C9 inhibitor 0.976
CYP2C9 substrate 0.152 CYP2D6 inhibitor 0.011
CYP2D6 substrate 0.691 CYP2E1 substrate 0.909
CYP3A4 inhibitor 0.047 CYP3A4 substrate 0.62


Excretion

Property Value Property Value
T1/2 0.835 CL 12.515


Toxicity

Property Value Property Value
hERG Blockers 0.008 Hepatotoxicity 0.998
Mutagenicity 0.01 Rat Oral Acute Toxicity 0.022
FDAMDD 0.566 Skin Sensitization 0.985
Carcinogenicity 0.342 Eye Corrosion 0.54
Eye Irritation 0.977 Respiratory Toxicity 0.942


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.696 IGC50 5.122
LC50FM 5.536 LC50DM 6.534


Tox21 Pathway

Property Value Property Value
NR-AR 0.441 NR-AR-LBD 0.18
NR-AhR 0.022 NR-Aromatase 0.362
NR-ER 0.811 NR-ER-LBD 0.545
NR-PPAR-gamma 0.321 SR-ARE 0.859
SR-ATAD5 0.718 SR-HSE 0.119
SR-MMP 0.136 SR-p53 0.354


Similar covalent inhibitors

CI006745

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.