Compound information
- Natural Products
- ZC757442
- Molecular Formula
- C14H20N2
- Molecular Weight
- 216.16264864 g/mol
- Structure
-
- IUPAC Name
- (3S)-1-benzyl-N-cyclopropyl-pyrrolidin-3-amine
- InChI
- InChI=1S/C14H20N2/c1-2-4-12(5-3-1)10-16-9-8-14(11-16)15-13-6-7-13/h1-5,13-15H,6-11H2/t14-/m0/s1
- InChI Key
- HTTXVNRPINIIHA-AWEZNQCLSA-N
- SMILES
- c1ccc(CN2CC[C@H](NC3CC3)C2)cc1
- Source
- ZINC000034973310
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 15.27 Å2 | LogP | 2.369 |
| LogS | -2.294 | LogD | 2.079 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.995 |
| HIA | 0.847 | F20 % | 0.989 |
| F30 % | 0.326 | Caco-2 | -5.059 |
| MDCK | -4.956 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.975 | PPB | 53.553 |
| VD | 2.34 | Fu | 0.001 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.644 |
| CYP2A6 substrate | 0.887 | CYP2B6 substrate | 0.9 |
| CYP2C19 inhibitor | 0.329 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.556 | CYP2C9 inhibitor | 0.092 |
| CYP2C9 substrate | 0.046 | CYP2D6 inhibitor | 0.962 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.143 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.924 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.099 | CL | 14.126 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.058 | Hepatotoxicity | 0.604 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.523 |
| FDAMDD | 0.684 | Skin Sensitization | 0.748 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.841 |
| Eye Irritation | 0.934 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.143 | IGC50 | 2.682 |
| LC50FM | 2.897 | LC50DM | -1.483 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.466 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.007 | NR-Aromatase | 0.022 |
| NR-ER | 0.318 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.215 |
| SR-ATAD5 | 0.315 | SR-HSE | 0.162 |
| SR-MMP | 0.008 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.