Compound information

Natural Products
ZC775332
Molecular Formula
C14H23BO3
Molecular Weight
250.174024996 g/mol
Structure
IUPAC Name
(2-octoxyphenyl)boronic acid
InChI
InChI=1S/C14H23BO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11,16-17H,2-6,9,12H2,1H3
InChI Key
IXBINCPWFBHJHE-UHFFFAOYSA-N
SMILES
CCCCCCCCOc1ccccc1B(O)O
Source
ZINC000196376957

Warheads

Boronic Acid


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 9
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 49.69 Å2 LogP 4.528
LogS -4.31 LogD 3.966


Absorption

Property Value Property Value
Pgp inhibitor 0.16 Pgp substrate 0.004
HIA 0.885 F20 % 0.022
F30 % 0.0 Caco-2 -4.437
MDCK -4.466


Distribution

Property Value Property Value
BBB Penetration 0.987 PPB 94.327
VD 0.666 Fu 1.781


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.724 CYP1A2 substrate 0.407
CYP2A6 substrate 0.588 CYP2B6 substrate 0.623
CYP2C19 inhibitor 0.213 CYP2C19 substrate 0.589
CYP2C8 substrate 0.508 CYP2C9 inhibitor 0.137
CYP2C9 substrate 0.979 CYP2D6 inhibitor 0.43
CYP2D6 substrate 0.482 CYP2E1 substrate 0.754
CYP3A4 inhibitor 0.065 CYP3A4 substrate 0.658


Excretion

Property Value Property Value
T1/2 0.467 CL 11.554


Toxicity

Property Value Property Value
hERG Blockers 0.215 Hepatotoxicity 0.99
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.0
FDAMDD 0.039 Skin Sensitization 0.001
Carcinogenicity 0.013 Eye Corrosion 0.513
Eye Irritation 0.979 Respiratory Toxicity 0.276


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.289 IGC50 4.335
LC50FM 5.072 LC50DM 3.892


Tox21 Pathway

Property Value Property Value
NR-AR 0.617 NR-AR-LBD 0.968
NR-AhR 0.723 NR-Aromatase 0.991
NR-ER 0.666 NR-ER-LBD 0.733
NR-PPAR-gamma 0.937 SR-ARE 0.826
SR-ATAD5 0.966 SR-HSE 0.996
SR-MMP 0.8 SR-p53 0.998


Similar covalent inhibitors

CI000392

Similarity Score: 0.57



Similar covalent drugs

No similar covalent drugs found for this compound.