Compound information

Natural Products
ZC1913763
Molecular Formula
C19H22FN3O2
Molecular Weight
343.169605164 g/mol
Structure
IUPAC Name
N-(3-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
InChI
InChI=1S/C19H22FN3O2/c1-25-18-7-2-4-15(12-18)14-22-8-10-23(11-9-22)19(24)21-17-6-3-5-16(20)13-17/h2-7,12-13H,8-11,14H2,1H3,(H,21,24)
InChI Key
FUENIBBPIQPLEE-UHFFFAOYSA-N
SMILES
COc1cccc(CN2CCN(C(=O)Nc3cccc(F)c3)CC2)c1
Source
ZINC000017071669

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 3.131
LogS -3.419 LogD 3.889


Absorption

Property Value Property Value
Pgp inhibitor 0.988 Pgp substrate 0.855
HIA 0.967 F20 % 0.993
F30 % 0.974 Caco-2 -4.804
MDCK -4.864


Distribution

Property Value Property Value
BBB Penetration 0.771 PPB 95.004
VD 1.486 Fu 1.003


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.011 CYP1A2 substrate 0.755
CYP2A6 substrate 0.702 CYP2B6 substrate 0.554
CYP2C19 inhibitor 0.979 CYP2C19 substrate 0.965
CYP2C8 substrate 0.88 CYP2C9 inhibitor 0.513
CYP2C9 substrate 0.033 CYP2D6 inhibitor 0.974
CYP2D6 substrate 0.988 CYP2E1 substrate 0.687
CYP3A4 inhibitor 0.81 CYP3A4 substrate 0.936


Excretion

Property Value Property Value
T1/2 0.423 CL 10.405


Toxicity

Property Value Property Value
hERG Blockers 0.989 Hepatotoxicity 0.88
Mutagenicity 0.002 Rat Oral Acute Toxicity 0.738
FDAMDD 0.533 Skin Sensitization 0.976
Carcinogenicity 0.036 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.978


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.562 IGC50 3.597
LC50FM 2.043 LC50DM -0.415


Tox21 Pathway

Property Value Property Value
NR-AR 0.382 NR-AR-LBD 0.182
NR-AhR 0.604 NR-Aromatase 0.023
NR-ER 0.366 NR-ER-LBD 0.3
NR-PPAR-gamma 0.159 SR-ARE 0.86
SR-ATAD5 0.376 SR-HSE 0.091
SR-MMP 0.018 SR-p53 0.049


Similar covalent inhibitors

CI001874

Similarity Score: 0.60

CI000620

Similarity Score: 0.58

CI001030

Similarity Score: 0.53

CI001094

Similarity Score: 0.53

CI001272

Similarity Score: 0.53

CI001853

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.