Alternatived Products of [ 39969-26-1 ]
Product Details of [ 39969-26-1 ]
CAS No. : | 39969-26-1 |
MDL No. : | MFCD04038795 |
Formula : |
C18H18O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NPCKVHHCQBJJIS-UHFFFAOYSA-N |
M.W : |
250.34
|
Pubchem ID : | 22908548 |
Synonyms : |
|
Calculated chemistry of [ 39969-26-1 ]
Physicochemical Properties
Num. heavy atoms : |
19 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
79.94 |
TPSA : |
9.23 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.1 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.87 |
Log Po/w (XLOGP3) : |
5.25 |
Log Po/w (WLOGP) : |
4.13 |
Log Po/w (MLOGP) : |
4.51 |
Log Po/w (SILICOS-IT) : |
5.18 |
Consensus Log Po/w : |
4.59 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.97 |
Solubility : |
0.00269 mg/ml ; 0.0000107 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.19 |
Solubility : |
0.00161 mg/ml ; 0.00000641 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.33 |
Solubility : |
0.000118 mg/ml ; 0.000000471 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.33 |
Safety of [ 39969-26-1 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|