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 |