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[ CAS No. 116903-47-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 116903-47-0
Chemical Structure| 116903-47-0
Structure of 116903-47-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 116903-47-0 ]

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Product Details of [ 116903-47-0 ]

CAS No. :116903-47-0 MDL No. :N/A
Formula : C24H28O Boiling Point : -
Linear Structure Formula :- InChI Key :JQKHCVKNAJSAIX-UHFFFAOYSA-N
M.W : 332.48 Pubchem ID :14794248
Synonyms :

Calculated chemistry of [ 116903-47-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.42
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 106.66
TPSA : 9.23 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 : No
Log Kp (skin permeation) : -2.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.84
Log Po/w (XLOGP3) : 7.78
Log Po/w (WLOGP) : 6.25
Log Po/w (MLOGP) : 5.45
Log Po/w (SILICOS-IT) : 6.54
Consensus Log Po/w : 6.17

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.89
Solubility : 0.0000424 mg/ml ; 0.000000128 mol/l
Class : Poorly soluble
Log S (Ali) : -7.82
Solubility : 0.00000505 mg/ml ; 0.0000000152 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.5
Solubility : 0.0000105 mg/ml ; 0.0000000317 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.71

Safety of [ 116903-47-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P273-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501 UN#:N/A
Hazard Statements:H315-H319-H413 Packing Group:N/A
GHS Pictogram:
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