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[ CAS No. 13382-86-0 ] {[proInfo.proName]}

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Chemical Structure| 13382-86-0
Chemical Structure| 13382-86-0
Structure of 13382-86-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13382-86-0 ]

CAS No. :13382-86-0 MDL No. :MFCD28964039
Formula : C18H32O16 Boiling Point : -
Linear Structure Formula :- InChI Key :FZWBNHMXJMCXLU-YRBKNLIBSA-N
M.W : 504.44 Pubchem ID :5461026
Synonyms :

Calculated chemistry of [ 13382-86-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 11
Num. H-bond acceptors : 16.0
Num. H-bond donors : 11.0
Molar Refractivity : 101.73
TPSA : 276.52 ?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) : -14.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.8
Log Po/w (XLOGP3) : -7.17
Log Po/w (WLOGP) : -7.73
Log Po/w (MLOGP) : -6.71
Log Po/w (SILICOS-IT) : -5.23
Consensus Log Po/w : -5.53

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 2.28
Solubility : 95100.0 mg/ml ; 189.0 mol/l
Class : Highly soluble
Log S (Ali) : 2.08
Solubility : 61000.0 mg/ml ; 121.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 5.84
Solubility : 347000000.0 mg/ml ; 687000.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.28

Safety of [ 13382-86-0 ]

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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