Compound information
- Natural Products
- ZC749242
- Molecular Formula
- C14H20N2
- Molecular Weight
- 216.16264864 g/mol
- Structure
-
- IUPAC Name
- (3R)-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-/m1/s1
- InChI Key
- HTTXVNRPINIIHA-CQSZACIVSA-N
- SMILES
- c1ccc(CN2CC[C@@H](NC3CC3)C2)cc1
- Source
- ZINC000034973312
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 | 2.397 |
| LogS | -2.246 | LogD | 1.917 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.993 |
| HIA | 0.905 | F20 % | 0.991 |
| F30 % | 0.352 | Caco-2 | -5.05 |
| MDCK | -4.985 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.759 | PPB | 41.4 |
| VD | 2.268 | Fu | 0.069 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.648 |
| CYP2A6 substrate | 0.827 | CYP2B6 substrate | 0.877 |
| CYP2C19 inhibitor | 0.333 | CYP2C19 substrate | 0.67 |
| CYP2C8 substrate | 0.452 | CYP2C9 inhibitor | 0.123 |
| CYP2C9 substrate | 0.059 | CYP2D6 inhibitor | 0.996 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.114 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.678 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.055 | CL | 13.085 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.627 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.494 |
| FDAMDD | 0.705 | Skin Sensitization | 0.914 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.877 |
| Eye Irritation | 0.917 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.092 | IGC50 | 2.596 |
| LC50FM | 3.023 | LC50DM | -0.471 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.508 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.01 | NR-Aromatase | 0.017 |
| NR-ER | 0.32 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.136 | SR-ARE | 0.09 |
| SR-ATAD5 | 0.319 | SR-HSE | 0.233 |
| SR-MMP | 0.009 | SR-p53 | 0.074 |
Similar covalent drugs
No similar covalent drugs found for this compound.