Compound information

Natural Products
ZC3306626
Molecular Formula
C31H54O3
Molecular Weight
474.407295588 g/mol
Structure
IUPAC Name
2,6-didodecoxybenzaldehyde
InChI
InChI=1S/C31H54O3/c1-3-5-7-9-11-13-15-17-19-21-26-33-30-24-23-25-31(29(30)28-32)34-27-22-20-18-16-14-12-10-8-6-4-2/h23-25,28H,3-22,26-27H2,1-2H3
InChI Key
QPAKGKFSBBAHMS-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1C=O
Source
ZINC000100008265

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 34 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 25
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 35.53 Å2 LogP 12.041
LogS -7.014 LogD 6.502


Absorption

Property Value Property Value
Pgp inhibitor 0.099 Pgp substrate 0.009
HIA 0.907 F20 % 0.0
F30 % 0.0 Caco-2 -4.551
MDCK -4.454


Distribution

Property Value Property Value
BBB Penetration 0.012 PPB 97.93
VD 0.929 Fu 2.84


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.008 CYP1A2 substrate 0.256
CYP2A6 substrate 0.239 CYP2B6 substrate 0.321
CYP2C19 inhibitor 0.51 CYP2C19 substrate 0.269
CYP2C8 substrate 0.346 CYP2C9 inhibitor 0.004
CYP2C9 substrate 0.019 CYP2D6 inhibitor 0.364
CYP2D6 substrate 0.103 CYP2E1 substrate 0.584
CYP3A4 inhibitor 0.047 CYP3A4 substrate 0.036


Excretion

Property Value Property Value
T1/2 0.016 CL 5.5


Toxicity

Property Value Property Value
hERG Blockers 0.944 Hepatotoxicity 0.988
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.0
FDAMDD 0.035 Skin Sensitization 1.0
Carcinogenicity 0.006 Eye Corrosion 0.13
Eye Irritation 0.969 Respiratory Toxicity 0.637


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.424 IGC50 8.004
LC50FM 1.155 LC50DM 6.473


Tox21 Pathway

Property Value Property Value
NR-AR 0.212 NR-AR-LBD 0.201
NR-AhR 0.015 NR-Aromatase 0.091
NR-ER 0.378 NR-ER-LBD 0.435
NR-PPAR-gamma 0.838 SR-ARE 0.152
SR-ATAD5 0.286 SR-HSE 0.809
SR-MMP 0.008 SR-p53 0.456


Similar covalent inhibitors

CI000392

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.