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[ CAS No. 82832-29-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 82832-29-9
Chemical Structure| 82832-29-9
Structure of 82832-29-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82832-29-9 ]

CAS No. :82832-29-9 MDL No. :MFCD00689082
Formula : C23H35F Boiling Point : -
Linear Structure Formula :- InChI Key :CYJOKSKCHPPDMU-UHFFFAOYSA-N
M.W : 330.52 Pubchem ID :12064707
Synonyms :

Calculated chemistry of [ 82832-29-9 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.74
Num. rotatable bonds : 6
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.05
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.85
Log Po/w (XLOGP3) : 9.43
Log Po/w (WLOGP) : 7.91
Log Po/w (MLOGP) : 6.75
Log Po/w (SILICOS-IT) : 6.91
Consensus Log Po/w : 7.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.62
Solubility : 0.00000794 mg/ml ; 0.000000024 mol/l
Class : Poorly soluble
Log S (Ali) : -9.34
Solubility : 0.000000152 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.07
Solubility : 0.0000283 mg/ml ; 0.0000000857 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.7

Safety of [ 82832-29-9 ]

Signal Word: Class:
Precautionary Statements: UN#:
Hazard Statements: Packing Group:
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