Alternatived Products of [ 1423018-01-2 ]
Product Details of [ 1423018-01-2 ]
CAS No. : | 1423018-01-2 |
MDL No. : | MFCD18643040 |
Formula : |
C29H28O8S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LBGUMRQZNXDISS-HGQALCJKSA-N |
M.W : | 536.59 g/mol |
Pubchem ID : | 74889654 |
Synonyms : |
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Calculated chemistry of [ 1423018-01-2 ]
Physicochemical Properties
Num. heavy atoms : |
38 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.28 |
Num. rotatable bonds : |
12 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
140.7 |
TPSA : |
133.66 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.84 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.72 |
Log Po/w (XLOGP3) : |
5.26 |
Log Po/w (WLOGP) : |
4.13 |
Log Po/w (MLOGP) : |
3.17 |
Log Po/w (SILICOS-IT) : |
3.78 |
Consensus Log Po/w : |
4.01 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.04 |
Solubility : |
0.00049 mg/ml ; 0.000000914 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.82 |
Solubility : |
0.00000819 mg/ml ; 0.0000000153 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-6.99 |
Solubility : |
0.0000554 mg/ml ; 0.000000103 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
5.66 |
Safety of [ 1423018-01-2 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280 |
UN#: | N/A |
Hazard Statements: | H302-H312-H332 |
Packing Group: | N/A |
GHS Pictogram: |
|