Compound information

Natural Products
ZC165343
Molecular Formula
C10H10O3
Molecular Weight
178.06299418 g/mol
Structure
IUPAC Name
(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal
InChI
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
InChI Key
DKZBBWMURDFHNE-NSCUHMNNSA-N
SMILES
COc1cc(/C=C/C=O)ccc1O
Source
ZINC000001529491

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 46.53 Å2 LogP 1.576
LogS -2.009 LogD 1.456


Absorption

Property Value Property Value
Pgp inhibitor 0.024 Pgp substrate 0.003
HIA 0.963 F20 % 0.993
F30 % 0.942 Caco-2 -4.662
MDCK -4.685


Distribution

Property Value Property Value
BBB Penetration 0.122 PPB 85.805
VD 0.563 Fu 1.038


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.071 CYP1A2 substrate 0.728
CYP2A6 substrate 0.813 CYP2B6 substrate 0.595
CYP2C19 inhibitor 0.034 CYP2C19 substrate 0.588
CYP2C8 substrate 0.61 CYP2C9 inhibitor 0.054
CYP2C9 substrate 0.376 CYP2D6 inhibitor 0.261
CYP2D6 substrate 0.669 CYP2E1 substrate 0.877
CYP3A4 inhibitor 0.058 CYP3A4 substrate 0.046


Excretion

Property Value Property Value
T1/2 0.921 CL 12.951


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.803
Mutagenicity 0.41 Rat Oral Acute Toxicity 0.146
FDAMDD 0.337 Skin Sensitization 0.819
Carcinogenicity 0.957 Eye Corrosion 0.946
Eye Irritation 0.967 Respiratory Toxicity 0.962


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.827 IGC50 3.758
LC50FM 4.556 LC50DM 5.452


Tox21 Pathway

Property Value Property Value
NR-AR 0.156 NR-AR-LBD 0.283
NR-AhR 0.008 NR-Aromatase 0.059
NR-ER 0.607 NR-ER-LBD 0.577
NR-PPAR-gamma 0.743 SR-ARE 0.255
SR-ATAD5 0.698 SR-HSE 0.095
SR-MMP 0.138 SR-p53 0.091


Similar covalent inhibitors

CI006125

Similarity Score: 0.64

CI000144

Similarity Score: 0.62

CI006752

Similarity Score: 0.61



Similar covalent drugs

No similar covalent drugs found for this compound.