Compound information

Natural Products
ZC3061544
Molecular Formula
C23H38O2
Molecular Weight
346.287180456 g/mol
Structure
IUPAC Name
2-hexadecoxybenzaldehyde
InChI
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-23-19-16-15-18-22(23)21-24/h15-16,18-19,21H,2-14,17,20H2,1H3
InChI Key
YTWQTYKKFWMTBK-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCOc1ccccc1C=O
Source
ZINC000101014060

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 1
Heteroatom Count 2 Rotatable Bond Count 17
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 26.3 Å2 LogP 8.906
LogS -6.55 LogD 5.313


Absorption

Property Value Property Value
Pgp inhibitor 0.051 Pgp substrate 0.003
HIA 0.954 F20 % 0.008
F30 % 0.003 Caco-2 -4.444
MDCK -4.457


Distribution

Property Value Property Value
BBB Penetration 0.399 PPB 94.084
VD 0.933 Fu 2.555


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.083 CYP1A2 substrate 0.298
CYP2A6 substrate 0.294 CYP2B6 substrate 0.573
CYP2C19 inhibitor 0.692 CYP2C19 substrate 0.411
CYP2C8 substrate 0.49 CYP2C9 inhibitor 0.103
CYP2C9 substrate 0.014 CYP2D6 inhibitor 0.689
CYP2D6 substrate 0.148 CYP2E1 substrate 0.962
CYP3A4 inhibitor 0.119 CYP3A4 substrate 0.095


Excretion

Property Value Property Value
T1/2 0.119 CL 5.746


Toxicity

Property Value Property Value
hERG Blockers 0.936 Hepatotoxicity 0.985
Mutagenicity 0.01 Rat Oral Acute Toxicity 0.0
FDAMDD 0.035 Skin Sensitization 0.999
Carcinogenicity 0.043 Eye Corrosion 0.866
Eye Irritation 0.973 Respiratory Toxicity 0.703


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.003 IGC50 6.509
LC50FM 3.827 LC50DM 6.261


Tox21 Pathway

Property Value Property Value
NR-AR 0.239 NR-AR-LBD 0.187
NR-AhR 0.025 NR-Aromatase 0.119
NR-ER 0.379 NR-ER-LBD 0.389
NR-PPAR-gamma 0.8 SR-ARE 0.154
SR-ATAD5 0.364 SR-HSE 0.675
SR-MMP 0.077 SR-p53 0.468


Similar covalent inhibitors

CI000392

Similarity Score: 0.61

CI000025

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.