Compound information
- Natural Products
- ZC1555224
- Molecular Formula
- C21H25N3O4
- Molecular Weight
- 383.18450628 g/mol
- Structure
-
- IUPAC Name
- N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C21H25N3O4/c1-26-18-4-2-3-16(13-18)15-23-7-9-24(10-8-23)21(25)22-17-5-6-19-20(14-17)28-12-11-27-19/h2-6,13-14H,7-12,15H2,1H3,(H,22,25)
- InChI Key
- CBWXQMQFKHWUCI-UHFFFAOYSA-N
- SMILES
- COc1cccc(CN2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1
- Source
- ZINC000017078286
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 28 | Ring Count | 4 |
Heteroatom Count | 7 | Rotatable Bond Count | 4 |
Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 63.27 Å2 | LogP | 2.527 |
LogS | -4.256 | LogD | 3.28 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.247 | Pgp substrate | 0.982 |
HIA | 0.966 | F20 % | 0.085 |
F30 % | 0.011 | Caco-2 | -4.779 |
MDCK | -4.957 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.424 | PPB | 89.332 |
VD | 2.019 | Fu | 0.997 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.719 |
CYP2A6 substrate | 0.42 | CYP2B6 substrate | 0.598 |
CYP2C19 inhibitor | 0.964 | CYP2C19 substrate | 0.853 |
CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.857 |
CYP2C9 substrate | 0.066 | CYP2D6 inhibitor | 0.874 |
CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.742 |
CYP3A4 inhibitor | 0.679 | CYP3A4 substrate | 0.998 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.406 | CL | 10.838 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.89 | Hepatotoxicity | 0.749 |
Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.447 |
FDAMDD | 0.292 | Skin Sensitization | 0.973 |
Carcinogenicity | 0.111 | Eye Corrosion | 0.001 |
Eye Irritation | 0.0 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.496 | IGC50 | 3.32 |
LC50FM | -1.045 | LC50DM | -2.547 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.528 | NR-AR-LBD | 0.208 |
NR-AhR | 0.757 | NR-Aromatase | 0.031 |
NR-ER | 0.47 | NR-ER-LBD | 0.364 |
NR-PPAR-gamma | 0.152 | SR-ARE | 0.905 |
SR-ATAD5 | 0.557 | SR-HSE | 0.201 |
SR-MMP | 0.164 | SR-p53 | 0.262 |
Similar covalent drugs
No similar covalent drugs found for this compound.