| IPAD-DB ID | D00142 |
| Name | 1,2,3-trichloropropane |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 H 5 C l 3 |
| Molecular Weight | 147.43 |
| IUPAC Name | 1,2,3-trichloropropane |
| InChI | InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 |
| InChIKey | CFXQEHVMCRXUSD-UHFFFAOYSA-N |
| Canonical SMILES | C(C(CCl)Cl)Cl |
| PubChem CID | 7285 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 147.43 |
| Hac(Computed by SwissADME) | 6 |
| Volume(Computed by ADMETlab 2.0) | 106.078 |
| Density(Computed by ADMETlab 2.0) | 1.376 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 0 |
| Flexibility(Computed by ADMETlab 2.0) | inf |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.001 |
| LogD(Computed by ADMETlab 2.0) | 1.669 |
| logP(Computed by ADMETlab 2.0) | 2.32 |
| TPSA(Computed by SwissADME) | 0 |
| Hbond Acceptor(Computed by SwissADME) | 0 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.59 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |