Compound information

Natural Products
ZC1064970
Molecular Formula
C11H12FNO
Molecular Weight
193.090292224 g/mol
Structure
IUPAC Name
2-cyclopropyl-N-(4-fluorophenyl)acetamide
InChI
InChI=1S/C11H12FNO/c12-9-3-5-10(6-4-9)13-11(14)7-8-1-2-8/h3-6,8H,1-2,7H2,(H,13,14)
InChI Key
QGJNXDBLLHBWCW-UHFFFAOYSA-N
SMILES
O=C(CC1CC1)Nc1ccc(F)cc1
Source
ZINC000082268402

Warheads

Cyclopropane


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 2
Heteroatom Count 3 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 2.613
LogS -2.803 LogD 2.555


Absorption

Property Value Property Value
Pgp inhibitor 0.497 Pgp substrate 0.003
HIA 0.963 F20 % 0.994
F30 % 0.98 Caco-2 -4.638
MDCK -4.709


Distribution

Property Value Property Value
BBB Penetration 0.996 PPB 75.047
VD 1.197 Fu 0.769


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.964 CYP1A2 substrate 0.687
CYP2A6 substrate 0.798 CYP2B6 substrate 0.587
CYP2C19 inhibitor 0.89 CYP2C19 substrate 0.78
CYP2C8 substrate 0.773 CYP2C9 inhibitor 0.111
CYP2C9 substrate 0.94 CYP2D6 inhibitor 0.093
CYP2D6 substrate 0.84 CYP2E1 substrate 0.609
CYP3A4 inhibitor 0.014 CYP3A4 substrate 0.74


Excretion

Property Value Property Value
T1/2 0.306 CL 13.829


Toxicity

Property Value Property Value
hERG Blockers 0.045 Hepatotoxicity 0.994
Mutagenicity 0.355 Rat Oral Acute Toxicity 0.185
FDAMDD 0.168 Skin Sensitization 0.381
Carcinogenicity 0.588 Eye Corrosion 0.007
Eye Irritation 0.355 Respiratory Toxicity 0.03


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.653 IGC50 3.101
LC50FM 3.903 LC50DM 5.343


Tox21 Pathway

Property Value Property Value
NR-AR 0.171 NR-AR-LBD 0.181
NR-AhR 0.637 NR-Aromatase 0.055
NR-ER 0.527 NR-ER-LBD 0.374
NR-PPAR-gamma 0.573 SR-ARE 0.171
SR-ATAD5 0.508 SR-HSE 0.134
SR-MMP 0.494 SR-p53 0.429


Similar covalent inhibitors

CI000121

Similarity Score: 0.58

CI000133

Similarity Score: 0.53

CI001615

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.