Compound information

Natural Products
ZC3038230
Molecular Formula
C19H30O2
Molecular Weight
290.2245802 g/mol
Structure
IUPAC Name
2-dodecoxybenzaldehyde
InChI
InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15,17H,2-10,13,16H2,1H3
InChI Key
FKZSPBKGUNSVCV-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCOc1ccccc1C=O
Source
ZINC000100311456

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 1
Heteroatom Count 2 Rotatable Bond Count 13
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 26.3 Å2 LogP 7.054
LogS -5.941 LogD 4.755


Absorption

Property Value Property Value
Pgp inhibitor 0.049 Pgp substrate 0.003
HIA 0.965 F20 % 0.038
F30 % 0.016 Caco-2 -4.44
MDCK -4.472


Distribution

Property Value Property Value
BBB Penetration 0.751 PPB 92.22
VD 0.92 Fu 2.308


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.452 CYP1A2 substrate 0.362
CYP2A6 substrate 0.436 CYP2B6 substrate 0.657
CYP2C19 inhibitor 0.809 CYP2C19 substrate 0.517
CYP2C8 substrate 0.514 CYP2C9 inhibitor 0.397
CYP2C9 substrate 0.017 CYP2D6 inhibitor 0.512
CYP2D6 substrate 0.217 CYP2E1 substrate 0.977
CYP3A4 inhibitor 0.267 CYP3A4 substrate 0.192


Excretion

Property Value Property Value
T1/2 0.272 CL 6.066


Toxicity

Property Value Property Value
hERG Blockers 0.928 Hepatotoxicity 0.987
Mutagenicity 0.009 Rat Oral Acute Toxicity 0.0
FDAMDD 0.043 Skin Sensitization 0.997
Carcinogenicity 0.128 Eye Corrosion 0.94
Eye Irritation 0.97 Respiratory Toxicity 0.721


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.489 IGC50 5.661
LC50FM 4.947 LC50DM 5.987


Tox21 Pathway

Property Value Property Value
NR-AR 0.225 NR-AR-LBD 0.189
NR-AhR 0.042 NR-Aromatase 0.121
NR-ER 0.379 NR-ER-LBD 0.372
NR-PPAR-gamma 0.759 SR-ARE 0.175
SR-ATAD5 0.439 SR-HSE 0.555
SR-MMP 0.26 SR-p53 0.509


Similar covalent inhibitors

CI000392

Similarity Score: 0.61

CI000025

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.