Compound information
- Natural Products
- ZC2296716
- Molecular Formula
- C21H30N2O3S
- Molecular Weight
- 390.19771382 g/mol
- Structure
-
- IUPAC Name
- (1S,6S)-N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]norcarane-7-carboxamide
- InChI
- InChI=1S/C21H30N2O3S/c1-15-10-11-16(22-21(24)20-17-8-4-5-9-18(17)20)14-19(15)27(25,26)23-12-6-2-3-7-13-23/h10-11,14,17-18,20H,2-9,12-13H2,1H3,(H,22,24)/t17-,18-/m0/s1
- InChI Key
- GKGSNFPWMNNZSY-ROUUACIJSA-N
- SMILES
- Cc1ccc(NC(=O)C2[C@H]3CCCC[C@H]23)cc1S(=O)(=O)N1CCCCCC1
- Source
- ZINC000101404582
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 5.051 |
| LogS | -5.709 | LogD | 3.996 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.026 |
| HIA | 0.972 | F20 % | 0.992 |
| F30 % | 0.946 | Caco-2 | -5.205 |
| MDCK | -4.639 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.264 | PPB | 105.043 |
| VD | 1.177 | Fu | 1.609 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.764 | CYP2C19 substrate | 0.974 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.794 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.067 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.908 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.313 | CL | 7.096 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.195 | Hepatotoxicity | 0.564 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.333 |
| FDAMDD | 0.691 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.419 | Respiratory Toxicity | 0.176 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.212 | IGC50 | 3.758 |
| LC50FM | 3.623 | LC50DM | 5.015 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.225 | NR-AR-LBD | 0.495 |
| NR-AhR | 0.09 | NR-Aromatase | 0.976 |
| NR-ER | 0.839 | NR-ER-LBD | 0.947 |
| NR-PPAR-gamma | 0.518 | SR-ARE | 0.818 |
| SR-ATAD5 | 0.412 | SR-HSE | 0.294 |
| SR-MMP | 0.927 | SR-p53 | 0.396 |
Similar covalent drugs
No similar covalent drugs found for this compound.