Compound information

Natural Products
ZC1373363
Molecular Formula
C18H21FN4O
Molecular Weight
328.169939512 g/mol
Structure
IUPAC Name
N-(3-fluoro-4-methyl-phenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C18H21FN4O/c1-14-4-5-16(11-17(14)19)21-18(24)23-9-7-22(8-10-23)13-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)
InChI Key
YLEDDJIZXQAUMZ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1F
Source
ZINC000013325069

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 48.47 Å2 LogP 2.296
LogS -2.578 LogD 2.756


Absorption

Property Value Property Value
Pgp inhibitor 0.898 Pgp substrate 0.752
HIA 0.965 F20 % 0.989
F30 % 0.979 Caco-2 -4.868
MDCK -4.851


Distribution

Property Value Property Value
BBB Penetration 0.386 PPB 85.749
VD 1.285 Fu 0.645


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.089 CYP1A2 substrate 0.812
CYP2A6 substrate 0.858 CYP2B6 substrate 0.743
CYP2C19 inhibitor 0.75 CYP2C19 substrate 0.905
CYP2C8 substrate 0.9 CYP2C9 inhibitor 0.687
CYP2C9 substrate 0.987 CYP2D6 inhibitor 0.957
CYP2D6 substrate 0.997 CYP2E1 substrate 0.917
CYP3A4 inhibitor 0.539 CYP3A4 substrate 0.99


Excretion

Property Value Property Value
T1/2 0.488 CL 11.922


Toxicity

Property Value Property Value
hERG Blockers 0.542 Hepatotoxicity 0.928
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.822
FDAMDD 0.566 Skin Sensitization 0.97
Carcinogenicity 0.216 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.957


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.63 IGC50 2.53
LC50FM -0.12 LC50DM -2.434


Tox21 Pathway

Property Value Property Value
NR-AR 0.431 NR-AR-LBD 0.205
NR-AhR 0.819 NR-Aromatase 0.038
NR-ER 0.353 NR-ER-LBD 0.328
NR-PPAR-gamma 0.149 SR-ARE 0.824
SR-ATAD5 0.337 SR-HSE 0.128
SR-MMP 0.02 SR-p53 0.07


Similar covalent inhibitors

CI001874

Similarity Score: 0.56

CI001030

Similarity Score: 0.51

CI001094

Similarity Score: 0.51

CI001272

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.