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CAS No. : | 51749-83-8 | MDL No. : | MFCD00012048 |
Formula : | C30H16Cl2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YONGNHJIWAYNLC-UHFFFAOYSA-N |
M.W : | 447.35 | Pubchem ID : | 635032 |
Synonyms : |
|
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 26 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 136.32 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -2.13 cm/s |
Log Po/w (iLOGP) : | 4.87 |
Log Po/w (XLOGP3) : | 9.72 |
Log Po/w (WLOGP) : | 8.26 |
Log Po/w (MLOGP) : | 8.11 |
Log Po/w (SILICOS-IT) : | 9.3 |
Consensus Log Po/w : | 8.05 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -9.34 |
Solubility : | 0.000000205 mg/ml ; 0.0000000005 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -9.64 |
Solubility : | 0.000000103 mg/ml ; 0.0000000002 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -12.06 |
Solubility : | 0.0000000004 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.36 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
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