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[ CAS No. 42719-32-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 42719-32-4
Chemical Structure| 42719-32-4
Structure of 42719-32-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 42719-32-4 ]

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Product Details of [ 42719-32-4 ]

CAS No. :42719-32-4 MDL No. :MFCD01632712
Formula : C36H58O10 Boiling Point : -
Linear Structure Formula :- InChI Key :LARPFJIXBULVPK-FBAXZNBGSA-N
M.W : 650.84 Pubchem ID :14286954
Synonyms :

Calculated chemistry of [ 42719-32-4 ]

Physicochemical Properties

Num. heavy atoms : 46
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 5
Num. H-bond acceptors : 10.0
Num. H-bond donors : 7.0
Molar Refractivity : 171.25
TPSA : 177.14 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.3
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 2.64

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -5.73
Solubility : 0.00123 mg/ml ; 0.00000188 mol/l
Class : Moderately soluble
Log S (Ali) : -6.86
Solubility : 0.0000895 mg/ml ; 0.000000138 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.792 mg/ml ; 0.00122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 7.93

Safety of [ 42719-32-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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