Compound information
- Natural Products
- ZC2035092
- Molecular Formula
- C13H10OS
- Molecular Weight
- 214.04523594 g/mol
- Structure
-
- IUPAC Name
- 4-phenylsulfanylbenzaldehyde
- InChI
- InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H
- InChI Key
- VDNBWBPUFMZCEW-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(Sc2ccccc2)cc1
- Source
- ZINC000002003724
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.736 |
| LogS | -4.455 | LogD | 3.556 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.987 |
| F30 % | 0.914 | Caco-2 | -4.821 |
| MDCK | -4.514 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.782 | PPB | 81.06 |
| VD | 0.998 | Fu | 1.687 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.803 | CYP2B6 substrate | 0.779 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.883 | CYP2C9 inhibitor | 0.915 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.852 | CYP2E1 substrate | 0.968 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.869 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.299 | CL | 10.154 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.193 | Skin Sensitization | 0.88 |
| Carcinogenicity | 0.674 | Eye Corrosion | 0.351 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.666 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.01 | IGC50 | 3.979 |
| LC50FM | 5.155 | LC50DM | 5.545 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.164 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.006 | NR-Aromatase | 0.045 |
| NR-ER | 0.648 | NR-ER-LBD | 0.56 |
| NR-PPAR-gamma | 0.546 | SR-ARE | 0.024 |
| SR-ATAD5 | 0.567 | SR-HSE | 0.333 |
| SR-MMP | 0.118 | SR-p53 | 0.602 |
Similar covalent drugs
No similar covalent drugs found for this compound.