Compound information

Natural Products
ZC1702471
Molecular Formula
C19H23N3O3
Molecular Weight
341.173941596 g/mol
Structure
IUPAC Name
N-(3-methoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carboxamide
InChI
InChI=1S/C19H23N3O3/c1-24-17-8-6-16(7-9-17)21-10-12-22(13-11-21)19(23)20-15-4-3-5-18(14-15)25-2/h3-9,14H,10-13H2,1-2H3,(H,20,23)
InChI Key
XIWNSRUQQMCGDV-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)cc1
Source
ZINC000055168197

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 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 54.04 Å2 LogP 3.297
LogS -4.501 LogD 3.28


Absorption

Property Value Property Value
Pgp inhibitor 0.759 Pgp substrate 0.28
HIA 0.959 F20 % 0.994
F30 % 0.742 Caco-2 -4.93
MDCK -4.895


Distribution

Property Value Property Value
BBB Penetration 0.098 PPB 94.408
VD 1.127 Fu 1.537


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.328 CYP1A2 substrate 0.762
CYP2A6 substrate 0.397 CYP2B6 substrate 0.65
CYP2C19 inhibitor 0.703 CYP2C19 substrate 0.885
CYP2C8 substrate 0.79 CYP2C9 inhibitor 0.588
CYP2C9 substrate 0.75 CYP2D6 inhibitor 0.457
CYP2D6 substrate 0.988 CYP2E1 substrate 0.949
CYP3A4 inhibitor 0.851 CYP3A4 substrate 0.915


Excretion

Property Value Property Value
T1/2 0.818 CL 8.74


Toxicity

Property Value Property Value
hERG Blockers 0.93 Hepatotoxicity 0.963
Mutagenicity 0.034 Rat Oral Acute Toxicity 0.381
FDAMDD 0.625 Skin Sensitization 0.999
Carcinogenicity 0.968 Eye Corrosion 0.003
Eye Irritation 0.01 Respiratory Toxicity 0.832


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.357 IGC50 3.878
LC50FM -1.194 LC50DM -5.06


Tox21 Pathway

Property Value Property Value
NR-AR 0.606 NR-AR-LBD 0.215
NR-AhR 0.817 NR-Aromatase 0.039
NR-ER 0.747 NR-ER-LBD 0.406
NR-PPAR-gamma 0.243 SR-ARE 0.895
SR-ATAD5 0.788 SR-HSE 0.091
SR-MMP 0.236 SR-p53 0.573


Similar covalent inhibitors

CI000684

Similarity Score: 0.59

CI000686

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.