Compound information

Natural Products
ZC1326141
Molecular Formula
C13H18O2
Molecular Weight
206.130679816 g/mol
Structure
IUPAC Name
2-hexoxybenzaldehyde
InChI
InChI=1S/C13H18O2/c1-2-3-4-7-10-15-13-9-6-5-8-12(13)11-14/h5-6,8-9,11H,2-4,7,10H2,1H3
InChI Key
IFOIDROUJIGQAV-UHFFFAOYSA-N
SMILES
CCCCCCOc1ccccc1C=O
Source
ZINC000001691377

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 2 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 26.3 Å2 LogP 4.284
LogS -3.891 LogD 3.553


Absorption

Property Value Property Value
Pgp inhibitor 0.048 Pgp substrate 0.003
HIA 0.963 F20 % 0.277
F30 % 0.205 Caco-2 -4.435
MDCK -4.479


Distribution

Property Value Property Value
BBB Penetration 0.918 PPB 74.829
VD 1.089 Fu 1.183


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.993 CYP1A2 substrate 0.463
CYP2A6 substrate 0.8 CYP2B6 substrate 0.732
CYP2C19 inhibitor 0.799 CYP2C19 substrate 0.683
CYP2C8 substrate 0.547 CYP2C9 inhibitor 0.853
CYP2C9 substrate 0.17 CYP2D6 inhibitor 0.048
CYP2D6 substrate 0.637 CYP2E1 substrate 0.978
CYP3A4 inhibitor 0.091 CYP3A4 substrate 0.689


Excretion

Property Value Property Value
T1/2 0.584 CL 8.248


Toxicity

Property Value Property Value
hERG Blockers 0.724 Hepatotoxicity 0.942
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.001
FDAMDD 0.063 Skin Sensitization 0.566
Carcinogenicity 0.34 Eye Corrosion 0.973
Eye Irritation 0.979 Respiratory Toxicity 0.685


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.62 IGC50 4.237
LC50FM 5.372 LC50DM 4.975


Tox21 Pathway

Property Value Property Value
NR-AR 0.195 NR-AR-LBD 0.208
NR-AhR 0.049 NR-Aromatase 0.06
NR-ER 0.409 NR-ER-LBD 0.365
NR-PPAR-gamma 0.595 SR-ARE 0.11
SR-ATAD5 0.586 SR-HSE 0.214
SR-MMP 0.563 SR-p53 0.478


Similar covalent inhibitors

CI000392

Similarity Score: 0.61

CI000025

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.