Compound information

Natural Products
ZC1789106
Molecular Formula
C19H22FN3O2
Molecular Weight
343.169605164 g/mol
Structure
IUPAC Name
4-[(3-fluorophenyl)methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
InChI
InChI=1S/C19H22FN3O2/c1-25-18-7-3-6-17(13-18)21-19(24)23-10-8-22(9-11-23)14-15-4-2-5-16(20)12-15/h2-7,12-13H,8-11,14H2,1H3,(H,21,24)
InChI Key
FETZJHFCUSQBDM-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)N2CCN(Cc3cccc(F)c3)CC2)c1
Source
ZINC000020274447

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 3.124
LogS -3.42 LogD 3.836


Absorption

Property Value Property Value
Pgp inhibitor 0.991 Pgp substrate 0.585
HIA 0.967 F20 % 0.993
F30 % 0.976 Caco-2 -4.785
MDCK -4.78


Distribution

Property Value Property Value
BBB Penetration 0.812 PPB 93.784
VD 1.758 Fu 0.993


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.007 CYP1A2 substrate 0.758
CYP2A6 substrate 0.705 CYP2B6 substrate 0.555
CYP2C19 inhibitor 0.976 CYP2C19 substrate 0.964
CYP2C8 substrate 0.88 CYP2C9 inhibitor 0.496
CYP2C9 substrate 0.031 CYP2D6 inhibitor 0.97
CYP2D6 substrate 0.988 CYP2E1 substrate 0.704
CYP3A4 inhibitor 0.784 CYP3A4 substrate 0.939


Excretion

Property Value Property Value
T1/2 0.435 CL 10.529


Toxicity

Property Value Property Value
hERG Blockers 0.991 Hepatotoxicity 0.879
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.74
FDAMDD 0.535 Skin Sensitization 0.984
Carcinogenicity 0.04 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.972


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.552 IGC50 3.521
LC50FM 2.063 LC50DM -0.669


Tox21 Pathway

Property Value Property Value
NR-AR 0.392 NR-AR-LBD 0.184
NR-AhR 0.639 NR-Aromatase 0.025
NR-ER 0.357 NR-ER-LBD 0.301
NR-PPAR-gamma 0.159 SR-ARE 0.855
SR-ATAD5 0.369 SR-HSE 0.091
SR-MMP 0.017 SR-p53 0.054


Similar covalent inhibitors

CI001874

Similarity Score: 0.60

CI000620

Similarity Score: 0.56

CI001030

Similarity Score: 0.51

CI001094

Similarity Score: 0.51

CI001272

Similarity Score: 0.51

CI001853

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.