Compound information
- Natural Products
- ZC2291509
- Molecular Formula
- C21H30N2O3S
- Molecular Weight
- 390.19771382 g/mol
- Structure
-
- IUPAC Name
- (1R,6R)-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-/m1/s1
- InChI Key
- GKGSNFPWMNNZSY-QZTJIDSGSA-N
- SMILES
- Cc1ccc(NC(=O)C2[C@@H]3CCCC[C@@H]23)cc1S(=O)(=O)N1CCCCCC1
- Source
- ZINC000101404585
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 | 4.829 |
| LogS | -5.595 | LogD | 4.229 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.007 |
| HIA | 0.971 | F20 % | 0.993 |
| F30 % | 0.971 | Caco-2 | -5.169 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.241 | PPB | 97.509 |
| VD | 0.967 | Fu | 0.946 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.474 |
| CYP2A6 substrate | 0.492 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.817 | CYP2C19 substrate | 0.756 |
| CYP2C8 substrate | 0.559 | CYP2C9 inhibitor | 0.612 |
| CYP2C9 substrate | 0.253 | CYP2D6 inhibitor | 0.132 |
| CYP2D6 substrate | 0.51 | CYP2E1 substrate | 0.597 |
| CYP3A4 inhibitor | 0.621 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.248 | CL | 6.163 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.322 | Hepatotoxicity | 0.561 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.195 |
| FDAMDD | 0.679 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.308 | Respiratory Toxicity | 0.103 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.291 | IGC50 | 4.68 |
| LC50FM | 2.886 | LC50DM | 4.884 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.14 | NR-Aromatase | 0.968 |
| NR-ER | 0.56 | NR-ER-LBD | 0.517 |
| NR-PPAR-gamma | 0.475 | SR-ARE | 0.759 |
| SR-ATAD5 | 0.426 | SR-HSE | 0.317 |
| SR-MMP | 0.967 | SR-p53 | 0.669 |
Similar covalent drugs
No similar covalent drugs found for this compound.