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[ CAS No. 1338-43-8 ] {[proInfo.proName]}

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Chemical Structure| 1338-43-8
Chemical Structure| 1338-43-8
Structure of 1338-43-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1338-43-8 ]

CAS No. :1338-43-8 MDL No. :MFCD00080948
Formula : C24H44O6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 428.62 Pubchem ID :-
Synonyms :
Chemical Name :(2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexaol mono-(9Z)-9-octadecenoate

Calculated chemistry of [ 1338-43-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 20
Num. H-bond acceptors : 8.0
Num. H-bond donors : 7.0
Molar Refractivity : 127.86
TPSA : 158.68 ?2

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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.53
Log Po/w (XLOGP3) : 4.03
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 5.95
Consensus Log Po/w : 3.59

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0534 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (Ali) : -7.07
Solubility : 0.00004 mg/ml ; 0.000000086 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.39
Solubility : 0.00188 mg/ml ; 0.00000404 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.49

Safety of [ 1338-43-8 ]

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