Compound information
- Natural Products
- ZC958439
- Molecular Formula
- C16H23N3O3S
- Molecular Weight
- 337.146012596 g/mol
- Structure
-
- IUPAC Name
- (4aR,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
- InChI
- InChI=1S/C16H23N3O3S/c17-23(21,22)15-7-5-14(6-8-15)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h5-8,12-13H,1-4,9-11H2,(H,18,20)(H2,17,21,22)/t12-,13-/m1/s1
- InChI Key
- RBCKBPBATLTPKP-CHWSQXEVSA-N
- SMILES
- NS(=O)(=O)c1ccc(NC(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1
- Source
- ZINC000008921793
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 92.5 Å2 | LogP | 2.595 |
| LogS | -3.714 | LogD | 1.966 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.711 |
| HIA | 0.972 | F20 % | 0.995 |
| F30 % | 0.972 | Caco-2 | -5.408 |
| MDCK | -5.903 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.401 | PPB | 98.68 |
| VD | 0.721 | Fu | 1.297 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.519 |
| CYP2A6 substrate | 0.371 | CYP2B6 substrate | 0.421 |
| CYP2C19 inhibitor | 0.009 | CYP2C19 substrate | 0.899 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 0.922 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.874 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.341 | CL | 0.916 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.732 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.144 |
| FDAMDD | 0.689 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.395 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.181 | Respiratory Toxicity | 0.089 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.245 | IGC50 | 1.955 |
| LC50FM | -4.116 | LC50DM | -1.76 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.177 |
| NR-AhR | 0.013 | NR-Aromatase | 0.043 |
| NR-ER | 0.301 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.316 | SR-ARE | 0.102 |
| SR-ATAD5 | 0.331 | SR-HSE | 0.058 |
| SR-MMP | 0.881 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.