Alternatived Products of [ 110904-87-5 ]
Product Details of [ 110904-87-5 ]
CAS No. : | 110904-87-5 |
MDL No. : | MFCD00009935 |
Formula : |
C28H21ClO2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | ONASMBRWDSADQY-UHFFFAOYSA-N |
M.W : |
424.92
|
Pubchem ID : | 634627 |
Synonyms : |
|
Calculated chemistry of [ 110904-87-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
31 |
Num. arom. heavy atoms : |
26 |
Fraction Csp3 : |
0.07 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
130.32 |
TPSA : |
18.46 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-3.04 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.59 |
Log Po/w (XLOGP3) : |
8.24 |
Log Po/w (WLOGP) : |
8.0 |
Log Po/w (MLOGP) : |
5.95 |
Log Po/w (SILICOS-IT) : |
7.85 |
Consensus Log Po/w : |
6.93 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-8.02 |
Solubility : |
0.00000404 mg/ml ; 0.0000000095 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.49 |
Solubility : |
0.00000138 mg/ml ; 0.0000000032 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-11.55 |
Solubility : |
0.0000000012 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.55 |
Safety of [ 110904-87-5 ]
Signal Word: | Warning |
Class: | |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | |
Hazard Statements: | H302 |
Packing Group: | |
GHS Pictogram: |
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