Compound information

Natural Products
ZC61953
Molecular Formula
C9H8O4
Molecular Weight
180.042258736 g/mol
Structure
IUPAC Name
2-(4-formylphenoxy)acetic acid
InChI
InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
InChI Key
OYNIIKHNXNPSAG-UHFFFAOYSA-N
SMILES
O=Cc1ccc(OCC(=O)O)cc1
Source
ZINC000000563143

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 63.6 Å2 LogP 1.202
LogS -2.075 LogD -0.488


Absorption

Property Value Property Value
Pgp inhibitor 0.001 Pgp substrate 0.002
HIA 0.956 F20 % 0.992
F30 % 0.792 Caco-2 -5.107
MDCK -4.87


Distribution

Property Value Property Value
BBB Penetration 0.938 PPB 63.207
VD 0.296 Fu 0.465


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.001 CYP1A2 substrate 0.377
CYP2A6 substrate 0.461 CYP2B6 substrate 0.425
CYP2C19 inhibitor 0.023 CYP2C19 substrate 0.485
CYP2C8 substrate 0.703 CYP2C9 inhibitor 0.01
CYP2C9 substrate 0.995 CYP2D6 inhibitor 0.008
CYP2D6 substrate 0.255 CYP2E1 substrate 0.3
CYP3A4 inhibitor 0.006 CYP3A4 substrate 0.058


Excretion

Property Value Property Value
T1/2 0.911 CL 8.316


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.664
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.014
FDAMDD 0.046 Skin Sensitization 0.002
Carcinogenicity 0.694 Eye Corrosion 0.215
Eye Irritation 0.964 Respiratory Toxicity 0.123


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.384 IGC50 2.527
LC50FM 3.623 LC50DM 3.56


Tox21 Pathway

Property Value Property Value
NR-AR 0.162 NR-AR-LBD 0.202
NR-AhR 0.006 NR-Aromatase 0.033
NR-ER 0.341 NR-ER-LBD 0.296
NR-PPAR-gamma 0.588 SR-ARE 0.035
SR-ATAD5 0.484 SR-HSE 0.049
SR-MMP 0.009 SR-p53 0.034


Similar covalent inhibitors

CI000011

Similarity Score: 0.53

CI000715

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.