Compound information

Natural Products
ZC1200237
Molecular Formula
C14H18O4
Molecular Weight
250.120509056 g/mol
Structure
IUPAC Name
[2-(3,3-dimethyl-2-oxo-butoxy)phenyl] acetate
InChI
InChI=1S/C14H18O4/c1-10(15)18-12-8-6-5-7-11(12)17-9-13(16)14(2,3)4/h5-8H,9H2,1-4H3
InChI Key
QVYWMASSNSAWSO-UHFFFAOYSA-N
SMILES
CC(=O)Oc1ccccc1OCC(=O)C(C)(C)C
Source
ZINC000005283703

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 52.6 Å2 LogP 2.18
LogS -2.838 LogD 2.366


Absorption

Property Value Property Value
Pgp inhibitor 0.354 Pgp substrate 0.187
HIA 0.961 F20 % 0.446
F30 % 0.835 Caco-2 -4.376
MDCK -4.591


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 41.035
VD 1.883 Fu 0.383


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.349
CYP2A6 substrate 0.499 CYP2B6 substrate 0.58
CYP2C19 inhibitor 0.423 CYP2C19 substrate 0.656
CYP2C8 substrate 0.654 CYP2C9 inhibitor 0.087
CYP2C9 substrate 0.918 CYP2D6 inhibitor 0.102
CYP2D6 substrate 0.193 CYP2E1 substrate 0.287
CYP3A4 inhibitor 0.006 CYP3A4 substrate 0.583


Excretion

Property Value Property Value
T1/2 0.952 CL 8.818


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.772
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.07
FDAMDD 0.51 Skin Sensitization 0.998
Carcinogenicity 0.822 Eye Corrosion 0.996
Eye Irritation 0.881 Respiratory Toxicity 0.824


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.651 IGC50 3.418
LC50FM 4.308 LC50DM 5.367


Tox21 Pathway

Property Value Property Value
NR-AR 0.217 NR-AR-LBD 0.24
NR-AhR 0.021 NR-Aromatase 0.055
NR-ER 0.294 NR-ER-LBD 0.493
NR-PPAR-gamma 0.255 SR-ARE 0.059
SR-ATAD5 0.376 SR-HSE 0.169
SR-MMP 0.803 SR-p53 0.036


Similar covalent inhibitors

CI000392

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.