Compound information

Natural Products
ZC14863
Molecular Formula
C9H9BO4
Molecular Weight
192.059389168 g/mol
Structure
IUPAC Name
(Z)-3-(3-boronophenyl)prop-2-enoic acid
InChI
InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4-
InChI Key
QCHIEOGZUMAQKI-PLNGDYQASA-N
SMILES
O=C(O)/C=C\c1cccc(B(O)O)c1
Source
ZINC000195813977

Warheads

Boronic Acid


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 1
Heteroatom Count 5 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 77.76 Å2 LogP 0.488
LogS -2.168 LogD -0.148


Absorption

Property Value Property Value
Pgp inhibitor 0.016 Pgp substrate 0.009
HIA 0.461 F20 % 0.023
F30 % 0.0 Caco-2 -5.345
MDCK -5.697


Distribution

Property Value Property Value
BBB Penetration 0.948 PPB 82.365
VD 0.471 Fu 0.216


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.564
CYP2A6 substrate 0.545 CYP2B6 substrate 0.63
CYP2C19 inhibitor 0.013 CYP2C19 substrate 0.463
CYP2C8 substrate 0.533 CYP2C9 inhibitor 0.005
CYP2C9 substrate 0.893 CYP2D6 inhibitor 0.027
CYP2D6 substrate 0.311 CYP2E1 substrate 0.275
CYP3A4 inhibitor 0.013 CYP3A4 substrate 0.022


Excretion

Property Value Property Value
T1/2 0.878 CL 9.564


Toxicity

Property Value Property Value
hERG Blockers 0.002 Hepatotoxicity 1.0
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.003
FDAMDD 0.093 Skin Sensitization 0.0
Carcinogenicity 0.003 Eye Corrosion 0.578
Eye Irritation 0.929 Respiratory Toxicity 0.012


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.493 IGC50 1.757
LC50FM 3.374 LC50DM 2.247


Tox21 Pathway

Property Value Property Value
NR-AR 0.229 NR-AR-LBD 0.752
NR-AhR 0.008 NR-Aromatase 0.038
NR-ER 0.155 NR-ER-LBD 0.387
NR-PPAR-gamma 0.749 SR-ARE 0.907
SR-ATAD5 0.867 SR-HSE 0.318
SR-MMP 0.015 SR-p53 0.981


Similar covalent inhibitors

CI003775

Similarity Score: 0.51

CI003950

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.