Alternatived Products of [ 13360-61-7 ]
Product Details of [ 13360-61-7 ]
CAS No. : | 13360-61-7 |
MDL No. : | MFCD00008987 |
Formula : |
C15H30
|
Boiling Point : |
- |
Linear Structure Formula : | CH2CH2CH2CH2CH2CH2CHC8H17 |
InChI Key : | PJLHTVIBELQURV-UHFFFAOYSA-N |
M.W : |
210.40
|
Pubchem ID : | 25913 |
Synonyms : |
|
Calculated chemistry of [ 13360-61-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.87 |
Num. rotatable bonds : |
12 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
73.74 |
TPSA : |
0.0 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-1.61 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.31 |
Log Po/w (XLOGP3) : |
8.41 |
Log Po/w (WLOGP) : |
5.87 |
Log Po/w (MLOGP) : |
6.04 |
Log Po/w (SILICOS-IT) : |
5.76 |
Consensus Log Po/w : |
6.08 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.65 |
Solubility : |
0.00047 mg/ml ; 0.00000223 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-8.28 |
Solubility : |
0.00000111 mg/ml ; 0.0000000053 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-5.58 |
Solubility : |
0.000557 mg/ml ; 0.00000265 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
2.49 |