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CAS No. : | 479035-75-1 | MDL No. : | MFCD21363595 |
Formula : | C32H39NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RYHUKJMCYGRCSM-UHFFFAOYSA-N |
M.W : | 501.66 | Pubchem ID : | 70925805 |
Synonyms : |
meta-MDL-16455;meta-Terfenadine carboxylate
|
Chemical Name : | 2-(3-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid |
Num. heavy atoms : | 37 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.41 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 151.59 |
TPSA : | 81.0 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.22 cm/s |
Log Po/w (iLOGP) : | 4.18 |
Log Po/w (XLOGP3) : | 3.01 |
Log Po/w (WLOGP) : | 4.7 |
Log Po/w (MLOGP) : | 3.86 |
Log Po/w (SILICOS-IT) : | 5.65 |
Consensus Log Po/w : | 4.28 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.55 |
Solubility : | 0.0143 mg/ml ; 0.0000284 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.38 |
Solubility : | 0.0211 mg/ml ; 0.0000421 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.1 |
Solubility : | 0.00000396 mg/ml ; 0.0000000079 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.3 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
GHS Pictogram: |
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