Compound information

Natural Products
NACP126185
Molecular Formula
C18H24O3
Molecular Weight
288.172544628 g/mol
Structure
IUPAC Name
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxy-benzaldehyde
InChI
InChI=1S/C18H24O3/c1-14(2)6-5-7-15(3)10-11-21-17-9-8-16(13-19)12-18(17)20-4/h6,8-10,12-13H,5,7,11H2,1-4H3
InChI Key
SRLAFDUAEAXGBA-UHFFFAOYSA-N
SMILES
O=CC1=CC=C(OCC=C(C)CCC=C(C)C)C(OC)=C1
CAS
64961-07-5
SuperClass
Lipids and lipid-like molecules
Class
Prenol lipids
SubClass
Monoterpenoids
Source
CNP0245785

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 8
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 35.53 Å2 LogP 5.491
LogS -4.878 LogD 3.829


Absorption

Property Value Property Value
Pgp inhibitor 0.988 Pgp substrate 0.057
HIA 0.972 F20 % 0.95
F30 % 0.321 Caco-2 -4.38
MDCK -4.563


Distribution

Property Value Property Value
BBB Penetration 0.864 PPB 98.264
VD 1.789 Fu 1.343


Metabolism

Property Value Property Value
CYP1A2 inhibitor 1.0 CYP1A2 substrate 0.383
CYP2A6 substrate 0.447 CYP2B6 substrate 0.586
CYP2C19 inhibitor 0.549 CYP2C19 substrate 0.746
CYP2C8 substrate 0.645 CYP2C9 inhibitor 0.383
CYP2C9 substrate 0.689 CYP2D6 inhibitor 0.002
CYP2D6 substrate 0.43 CYP2E1 substrate 0.249
CYP3A4 inhibitor 0.141 CYP3A4 substrate 0.443


Excretion

Property Value Property Value
T1/2 0.773 CL 13.42


Toxicity

Property Value Property Value
hERG Blockers 0.955 Hepatotoxicity 0.12
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.003
FDAMDD 0.131 Skin Sensitization 0.998
Carcinogenicity 0.11 Eye Corrosion 0.004
Eye Irritation 0.847 Respiratory Toxicity 0.816


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.845 IGC50 3.697
LC50FM 5.615 LC50DM 6.372


Tox21 Pathway

Property Value Property Value
NR-AR 0.225 NR-AR-LBD 0.225
NR-AhR 0.026 NR-Aromatase 0.088
NR-ER 0.201 NR-ER-LBD 0.371
NR-PPAR-gamma 0.199 SR-ARE 0.29
SR-ATAD5 0.377 SR-HSE 0.134
SR-MMP 0.77 SR-p53 0.168


Similar covalent inhibitors

CI001840

Similarity Score: 0.73

CI001828

Similarity Score: 0.72

CI001839

Similarity Score: 0.68

CI001825

Similarity Score: 0.67

CI001826

Similarity Score: 0.67

CI001827

Similarity Score: 0.67

CI001053

Similarity Score: 0.56

CI000955

Similarity Score: 0.52

CI000022

Similarity Score: 0.51

CI001833

Similarity Score: 0.51

CI001838

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.