Compound information

Natural Products
ZC1063738
Molecular Formula
C11H14O2
Molecular Weight
178.099379688 g/mol
Structure
IUPAC Name
2-butoxybenzaldehyde
InChI
InChI=1S/C11H14O2/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h4-7,9H,2-3,8H2,1H3
InChI Key
FSMCOBJDZVRWIZ-UHFFFAOYSA-N
SMILES
CCCCOc1ccccc1C=O
Source
ZINC000001695444

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 2 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 26.3 Å2 LogP 3.193
LogS -3.205 LogD 2.769


Absorption

Property Value Property Value
Pgp inhibitor 0.04 Pgp substrate 0.004
HIA 0.962 F20 % 0.905
F30 % 0.475 Caco-2 -4.385
MDCK -4.492


Distribution

Property Value Property Value
BBB Penetration 0.836 PPB 74.325
VD 1.121 Fu 0.911


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.998 CYP1A2 substrate 0.457
CYP2A6 substrate 0.854 CYP2B6 substrate 0.733
CYP2C19 inhibitor 0.691 CYP2C19 substrate 0.693
CYP2C8 substrate 0.554 CYP2C9 inhibitor 0.746
CYP2C9 substrate 0.476 CYP2D6 inhibitor 0.016
CYP2D6 substrate 0.689 CYP2E1 substrate 0.966
CYP3A4 inhibitor 0.016 CYP3A4 substrate 0.86


Excretion

Property Value Property Value
T1/2 0.642 CL 9.237


Toxicity

Property Value Property Value
hERG Blockers 0.433 Hepatotoxicity 0.87
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.001
FDAMDD 0.061 Skin Sensitization 0.111
Carcinogenicity 0.528 Eye Corrosion 0.982
Eye Irritation 0.983 Respiratory Toxicity 0.731


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.076 IGC50 3.653
LC50FM 4.805 LC50DM 4.431


Tox21 Pathway

Property Value Property Value
NR-AR 0.146 NR-AR-LBD 0.221
NR-AhR 0.044 NR-Aromatase 0.039
NR-ER 0.409 NR-ER-LBD 0.382
NR-PPAR-gamma 0.491 SR-ARE 0.049
SR-ATAD5 0.606 SR-HSE 0.144
SR-MMP 0.343 SR-p53 0.376


Similar covalent inhibitors

CI000025

Similarity Score: 0.57

CI000392

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.