Compound information
- Natural Products
- ZC3584433
- Molecular Formula
- C33H31N2O7P
- Molecular Weight
- 598.186887962 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-5-(1,3-dioxoisoindolin-2-yl)-1-diphenoxyphosphoryl-pentyl]carbamate
- InChI
- InChI=1S/C33H31N2O7P/c36-31-28-20-10-11-21-29(28)32(37)35(31)23-13-12-22-30(34-33(38)40-24-25-14-4-1-5-15-25)43(39,41-26-16-6-2-7-17-26)42-27-18-8-3-9-19-27/h1-11,14-21,30H,12-13,22-24H2,(H,34,38)/t30-/m1/s1
- InChI Key
- CNJOZTYNWQXMFA-SSEXGKCCSA-N
- SMILES
- O=C(N[C@@H](CCCCN1C(=O)c2ccccc2C1=O)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
- Source
- ZINC000006004413
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 111.24 Å2 | LogP | 4.389 |
| LogS | -5.71 | LogD | 3.435 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.722 | Pgp substrate | 0.274 |
| HIA | 0.871 | F20 % | 0.917 |
| F30 % | 0.004 | Caco-2 | -5.974 |
| MDCK | -4.996 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 98.273 |
| VD | 0.845 | Fu | 2.944 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.821 | CYP1A2 substrate | 0.611 |
| CYP2A6 substrate | 0.285 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.998 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.758 | CYP2E1 substrate | 0.736 |
| CYP3A4 inhibitor | 0.951 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.572 | CL | 1.762 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.984 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.163 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.487 | Skin Sensitization | 0.15 |
| Carcinogenicity | 0.408 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.388 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.163 | IGC50 | 5.257 |
| LC50FM | 5.184 | LC50DM | 5.872 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.448 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.674 | NR-Aromatase | 0.053 |
| NR-ER | 0.925 | NR-ER-LBD | 0.541 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.813 |
| SR-ATAD5 | 0.462 | SR-HSE | 0.056 |
| SR-MMP | 0.782 | SR-p53 | 0.072 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.