Compound information

Natural Products
ZC727835
Molecular Formula
C8H5F3O2
Molecular Weight
190.02416406 g/mol
Structure
IUPAC Name
4-hydroxy-3-(trifluoromethyl)benzaldehyde
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)6-3-5(4-12)1-2-7(6)13/h1-4,13H
InChI Key
ZLMUFCNWTPSOSN-UHFFFAOYSA-N
SMILES
O=Cc1ccc(O)c(C(F)(F)F)c1
Source
ZINC000002572875

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 5 Rotatable Bond Count 1
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 37.3 Å2 LogP 2.074
LogS -2.536 LogD 2.249


Absorption

Property Value Property Value
Pgp inhibitor 0.043 Pgp substrate 0.003
HIA 0.962 F20 % 0.99
F30 % 0.975 Caco-2 -4.771
MDCK -4.689


Distribution

Property Value Property Value
BBB Penetration 0.618 PPB 83.657
VD 3.41 Fu 1.16


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.984 CYP1A2 substrate 0.56
CYP2A6 substrate 0.907 CYP2B6 substrate 0.68
CYP2C19 inhibitor 0.478 CYP2C19 substrate 0.779
CYP2C8 substrate 0.568 CYP2C9 inhibitor 0.12
CYP2C9 substrate 0.998 CYP2D6 inhibitor 0.031
CYP2D6 substrate 0.611 CYP2E1 substrate 0.935
CYP3A4 inhibitor 0.009 CYP3A4 substrate 0.402


Excretion

Property Value Property Value
T1/2 0.657 CL 14.5


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.613
Mutagenicity 0.005 Rat Oral Acute Toxicity 0.231
FDAMDD 0.818 Skin Sensitization 0.025
Carcinogenicity 0.332 Eye Corrosion 1.0
Eye Irritation 0.957 Respiratory Toxicity 0.976


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.336 IGC50 3.877
LC50FM 4.384 LC50DM 5.94


Tox21 Pathway

Property Value Property Value
NR-AR 0.232 NR-AR-LBD 0.279
NR-AhR 0.01 NR-Aromatase 0.047
NR-ER 0.487 NR-ER-LBD 0.582
NR-PPAR-gamma 0.768 SR-ARE 0.187
SR-ATAD5 0.452 SR-HSE 0.113
SR-MMP 0.825 SR-p53 0.733


Similar covalent inhibitors

CI000026

Similarity Score: 0.57



Similar covalent drugs

No similar covalent drugs found for this compound.