Compound information

Natural Products
ZC964943
Molecular Formula
C19H22N4O2
Molecular Weight
338.174275944 g/mol
Structure
IUPAC Name
4-(2,3-dihydrobenzofuran-5-ylmethyl)-N-(3-pyridyl)piperazine-1-carboxamide
InChI
InChI=1S/C19H22N4O2/c24-19(21-17-2-1-6-20-13-17)23-9-7-22(8-10-23)14-15-3-4-18-16(12-15)5-11-25-18/h1-4,6,12-13H,5,7-11,14H2,(H,21,24)
InChI Key
TYRJJNJNDZUANJ-UHFFFAOYSA-N
SMILES
O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
Source
ZINC000040474157

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 4
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 2.101
LogS -3.047 LogD 2.26


Absorption

Property Value Property Value
Pgp inhibitor 0.735 Pgp substrate 0.469
HIA 0.954 F20 % 0.159
F30 % 0.139 Caco-2 -4.852
MDCK -5.215


Distribution

Property Value Property Value
BBB Penetration 0.441 PPB 60.889
VD 1.616 Fu 0.339


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.168 CYP1A2 substrate 0.728
CYP2A6 substrate 0.603 CYP2B6 substrate 0.635
CYP2C19 inhibitor 0.656 CYP2C19 substrate 0.763
CYP2C8 substrate 0.793 CYP2C9 inhibitor 0.641
CYP2C9 substrate 0.115 CYP2D6 inhibitor 0.967
CYP2D6 substrate 0.995 CYP2E1 substrate 0.747
CYP3A4 inhibitor 0.439 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.564 CL 12.721


Toxicity

Property Value Property Value
hERG Blockers 0.248 Hepatotoxicity 0.625
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.845
FDAMDD 0.454 Skin Sensitization 0.956
Carcinogenicity 0.181 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.858


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.522 IGC50 2.923
LC50FM -4.532 LC50DM -5.89


Tox21 Pathway

Property Value Property Value
NR-AR 0.394 NR-AR-LBD 0.24
NR-AhR 0.773 NR-Aromatase 0.026
NR-ER 0.411 NR-ER-LBD 0.35
NR-PPAR-gamma 0.176 SR-ARE 0.876
SR-ATAD5 0.392 SR-HSE 0.303
SR-MMP 0.041 SR-p53 0.169


Similar covalent inhibitors

CI001030

Similarity Score: 0.56

CI001272

Similarity Score: 0.56

CI001874

Similarity Score: 0.56

CI001094

Similarity Score: 0.54

CI001854

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.