Compound information

Natural Products
ZC751108
Molecular Formula
C12H12O3
Molecular Weight
204.078644244 g/mol
Structure
IUPAC Name
ethyl (Z)-3-(4-formylphenyl)prop-2-enoate
InChI
InChI=1S/C12H12O3/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-9H,2H2,1H3/b8-7-
InChI Key
PTLYUOHNLZBHKB-FPLPWBNLSA-N
SMILES
CCOC(=O)/C=C\c1ccc(C=O)cc1
Source
ZINC000083291668

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 43.37 Å2 LogP 2.446
LogS -3.113 LogD 1.852


Absorption

Property Value Property Value
Pgp inhibitor 0.036 Pgp substrate 0.002
HIA 0.96 F20 % 0.952
F30 % 0.057 Caco-2 -4.684
MDCK -4.558


Distribution

Property Value Property Value
BBB Penetration 0.957 PPB 56.394
VD 1.113 Fu 0.044


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.377 CYP1A2 substrate 0.569
CYP2A6 substrate 0.83 CYP2B6 substrate 0.642
CYP2C19 inhibitor 0.408 CYP2C19 substrate 0.596
CYP2C8 substrate 0.634 CYP2C9 inhibitor 0.235
CYP2C9 substrate 0.028 CYP2D6 inhibitor 0.053
CYP2D6 substrate 0.202 CYP2E1 substrate 0.327
CYP3A4 inhibitor 0.013 CYP3A4 substrate 0.326


Excretion

Property Value Property Value
T1/2 0.895 CL 10.414


Toxicity

Property Value Property Value
hERG Blockers 0.073 Hepatotoxicity 0.999
Mutagenicity 0.196 Rat Oral Acute Toxicity 0.0
FDAMDD 0.208 Skin Sensitization 0.511
Carcinogenicity 0.693 Eye Corrosion 0.094
Eye Irritation 0.976 Respiratory Toxicity 0.086


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.286 IGC50 3.816
LC50FM 4.822 LC50DM 4.719


Tox21 Pathway

Property Value Property Value
NR-AR 0.109 NR-AR-LBD 0.233
NR-AhR 0.006 NR-Aromatase 0.019
NR-ER 0.145 NR-ER-LBD 0.337
NR-PPAR-gamma 0.181 SR-ARE 0.782
SR-ATAD5 0.473 SR-HSE 0.045
SR-MMP 0.007 SR-p53 0.289


Similar covalent inhibitors

CI006867

Similarity Score: 0.54

CI000413

Similarity Score: 0.54

CI000426

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.