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CAS No. : | 28166-41-8 | MDL No. : | |
Formula : | C10H7NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AFVLVVWMAFSXCK-VMPITWQZSA-N |
M.W : | 189.17 | Pubchem ID : | 5328791 |
Synonyms : |
α-Cyano-4-hydroxycinnamate;CHC;α-CHCA, α-Cyano-4-hydroxycinnamic acid, CHC;NSC 173138;α-CHCA
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 49.69 |
TPSA : | 81.32 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.42 cm/s |
Log Po/w (iLOGP) : | 0.81 |
Log Po/w (XLOGP3) : | 1.45 |
Log Po/w (WLOGP) : | 1.27 |
Log Po/w (MLOGP) : | 0.65 |
Log Po/w (SILICOS-IT) : | 0.96 |
Consensus Log Po/w : | 1.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.11 |
Solubility : | 1.46 mg/ml ; 0.00774 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.326 mg/ml ; 0.00172 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.37 |
Solubility : | 8.0 mg/ml ; 0.0423 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.97 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | |
Hazard Statements: | H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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