Compound information
- Natural Products
- ZC195091
- Molecular Formula
- C11H13NO
- Molecular Weight
- 175.099714036 g/mol
- Structure
-
- IUPAC Name
- N-(cyclopropylmethyl)benzamide
- InChI
- InChI=1S/C11H13NO/c13-11(12-8-9-6-7-9)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,12,13)
- InChI Key
- UIPQMCVPIBZPOQ-UHFFFAOYSA-N
- SMILES
- O=C(NCC1CC1)c1ccccc1
- Source
- ZINC000032909792
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 1.9 |
| LogS | -2.512 | LogD | 2.193 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.132 | Pgp substrate | 0.021 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.926 | Caco-2 | -4.941 |
| MDCK | -4.982 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.932 | PPB | 59.614 |
| VD | 2.004 | Fu | 0.324 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.49 | CYP1A2 substrate | 0.491 |
| CYP2A6 substrate | 0.846 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.205 | CYP2C19 substrate | 0.564 |
| CYP2C8 substrate | 0.403 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.233 | CYP2D6 inhibitor | 0.098 |
| CYP2D6 substrate | 0.535 | CYP2E1 substrate | 0.667 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.147 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.747 | CL | 6.989 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.373 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.149 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.167 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.953 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.385 | IGC50 | 3.223 |
| LC50FM | 3.559 | LC50DM | 4.322 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.091 | NR-AR-LBD | 0.167 |
| NR-AhR | 0.004 | NR-Aromatase | 0.032 |
| NR-ER | 0.492 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.227 | SR-ARE | 0.158 |
| SR-ATAD5 | 0.473 | SR-HSE | 0.151 |
| SR-MMP | 0.028 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.