Compound information

Natural Products
ZC1896066
Molecular Formula
C19H22FN3O2
Molecular Weight
343.169605164 g/mol
Structure
IUPAC Name
N-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
InChI
InChI=1S/C19H22FN3O2/c1-25-18-4-2-3-15(13-18)14-22-9-11-23(12-10-22)19(24)21-17-7-5-16(20)6-8-17/h2-8,13H,9-12,14H2,1H3,(H,21,24)
InChI Key
SSNQLTSOMIHCHC-UHFFFAOYSA-N
SMILES
COc1cccc(CN2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1
Source
ZINC000019565293

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 44.81 Å2 LogP 3.083
LogS -3.466 LogD 3.564


Absorption

Property Value Property Value
Pgp inhibitor 0.992 Pgp substrate 0.916
HIA 0.967 F20 % 0.994
F30 % 0.981 Caco-2 -4.783
MDCK -4.834


Distribution

Property Value Property Value
BBB Penetration 0.419 PPB 90.909
VD 1.475 Fu 0.889


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.024 CYP1A2 substrate 0.797
CYP2A6 substrate 0.772 CYP2B6 substrate 0.68
CYP2C19 inhibitor 0.947 CYP2C19 substrate 0.951
CYP2C8 substrate 0.917 CYP2C9 inhibitor 0.5
CYP2C9 substrate 0.574 CYP2D6 inhibitor 0.955
CYP2D6 substrate 0.998 CYP2E1 substrate 0.924
CYP3A4 inhibitor 0.537 CYP3A4 substrate 0.972


Excretion

Property Value Property Value
T1/2 0.286 CL 10.931


Toxicity

Property Value Property Value
hERG Blockers 0.99 Hepatotoxicity 0.716
Mutagenicity 0.005 Rat Oral Acute Toxicity 0.764
FDAMDD 0.382 Skin Sensitization 0.955
Carcinogenicity 0.085 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.975


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.521 IGC50 3.584
LC50FM 0.574 LC50DM -1.327


Tox21 Pathway

Property Value Property Value
NR-AR 0.396 NR-AR-LBD 0.191
NR-AhR 0.724 NR-Aromatase 0.026
NR-ER 0.374 NR-ER-LBD 0.333
NR-PPAR-gamma 0.163 SR-ARE 0.871
SR-ATAD5 0.395 SR-HSE 0.089
SR-MMP 0.03 SR-p53 0.084


Similar covalent inhibitors

CI001874

Similarity Score: 0.64

CI000620

Similarity Score: 0.59

CI001853

Similarity Score: 0.56

CI001030

Similarity Score: 0.52

CI001272

Similarity Score: 0.52

CI001094

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.