Compound information
- Natural Products
- ZC3594822
- Molecular Formula
- C39H42N2O6
- Molecular Weight
- 634.304287064 g/mol
- Structure
-
- IUPAC Name
- benzyl (2S)-2-[[(2S,3S)-3-tert-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-phenyl-propanoate
- InChI
- InChI=1S/C39H42N2O6/c1-26(47-39(2,3)4)35(41-38(44)46-25-33-31-21-13-11-19-29(31)30-20-12-14-22-32(30)33)36(42)40-34(23-27-15-7-5-8-16-27)37(43)45-24-28-17-9-6-10-18-28/h5-22,26,33-35H,23-25H2,1-4H3,(H,40,42)(H,41,44)/t26-,34-,35-/m0/s1
- InChI Key
- YOOLJUIABWGTAR-RGVLNFNISA-N
- SMILES
- C[C@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
- Source
- ZINC000006005144
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 47 | Ring Count | 5 |
| Heteroatom Count | 8 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 102.96 Å2 | LogP | 7.1 |
| LogS | -7.131 | LogD | 4.8 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.305 |
| HIA | 0.954 | F20 % | 0.943 |
| F30 % | 0.032 | Caco-2 | -4.756 |
| MDCK | -4.789 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 98.087 |
| VD | 1.249 | Fu | 2.887 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.285 | CYP1A2 substrate | 0.709 |
| CYP2A6 substrate | 0.332 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.635 | CYP2C19 substrate | 0.98 |
| CYP2C8 substrate | 0.865 | CYP2C9 inhibitor | 0.076 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.915 | CYP2E1 substrate | 0.264 |
| CYP3A4 inhibitor | 0.746 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.048 | CL | 6.082 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.196 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.829 |
| FDAMDD | 0.742 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.598 | IGC50 | 5.793 |
| LC50FM | 6.249 | LC50DM | 6.914 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.381 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.249 | NR-Aromatase | 0.951 |
| NR-ER | 0.802 | NR-ER-LBD | 0.727 |
| NR-PPAR-gamma | 0.807 | SR-ARE | 0.784 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.656 |
| SR-MMP | 0.911 | SR-p53 | 0.642 |
Similar covalent drugs
No similar covalent drugs found for this compound.