Compound information

Natural Products
ZC1316225
Molecular Formula
C12H16O2
Molecular Weight
192.115029752 g/mol
Structure
IUPAC Name
2-pentoxybenzaldehyde
InChI
InChI=1S/C12H16O2/c1-2-3-6-9-14-12-8-5-4-7-11(12)10-13/h4-5,7-8,10H,2-3,6,9H2,1H3
InChI Key
KPLIYWNHNIPFQR-UHFFFAOYSA-N
SMILES
CCCCCOc1ccccc1C=O
Source
ZINC000001695466

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 1
Heteroatom Count 2 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 26.3 Å2 LogP 3.689
LogS -3.514 LogD 3.228


Absorption

Property Value Property Value
Pgp inhibitor 0.051 Pgp substrate 0.003
HIA 0.962 F20 % 0.391
F30 % 0.283 Caco-2 -4.427
MDCK -4.475


Distribution

Property Value Property Value
BBB Penetration 0.887 PPB 73.193
VD 1.158 Fu 1.01


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.996 CYP1A2 substrate 0.463
CYP2A6 substrate 0.829 CYP2B6 substrate 0.734
CYP2C19 inhibitor 0.759 CYP2C19 substrate 0.686
CYP2C8 substrate 0.552 CYP2C9 inhibitor 0.822
CYP2C9 substrate 0.34 CYP2D6 inhibitor 0.029
CYP2D6 substrate 0.719 CYP2E1 substrate 0.976
CYP3A4 inhibitor 0.042 CYP3A4 substrate 0.775


Excretion

Property Value Property Value
T1/2 0.625 CL 8.895


Toxicity

Property Value Property Value
hERG Blockers 0.607 Hepatotoxicity 0.908
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.001
FDAMDD 0.062 Skin Sensitization 0.26
Carcinogenicity 0.399 Eye Corrosion 0.977
Eye Irritation 0.981 Respiratory Toxicity 0.708


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.359 IGC50 3.932
LC50FM 5.111 LC50DM 4.715


Tox21 Pathway

Property Value Property Value
NR-AR 0.177 NR-AR-LBD 0.212
NR-AhR 0.046 NR-Aromatase 0.046
NR-ER 0.409 NR-ER-LBD 0.373
NR-PPAR-gamma 0.547 SR-ARE 0.078
SR-ATAD5 0.604 SR-HSE 0.176
SR-MMP 0.451 SR-p53 0.432


Similar covalent inhibitors

CI000025

Similarity Score: 0.60

CI000392

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.