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[ CAS No. 19210-12-9 ] {[proInfo.proName]}

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Chemical Structure| 19210-12-9
Chemical Structure| 19210-12-9
Structure of 19210-12-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19210-12-9 ]

CAS No. :19210-12-9 MDL No. :MFCD00017415
Formula : C24H30O11 Boiling Point : -
Linear Structure Formula :- InChI Key :KVRQGMOSZKPBNS-FMHLWDFHSA-N
M.W : 494.49 Pubchem ID :5281542
Synonyms :
Chemical Name :(1S,4aS,5R,7S,7aS)-4a,5-Dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl cinnamate

Calculated chemistry of [ 19210-12-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 7
Num. H-bond acceptors : 11.0
Num. H-bond donors : 6.0
Molar Refractivity : 118.22
TPSA : 175.37 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.77
Log Po/w (XLOGP3) : -0.61
Log Po/w (WLOGP) : -1.31
Log Po/w (MLOGP) : -1.31
Log Po/w (SILICOS-IT) : -1.01
Consensus Log Po/w : -0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 3.22 mg/ml ; 0.00651 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 1.24 mg/ml ; 0.00251 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.16
Solubility : 716.0 mg/ml ; 1.45 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 6.13

Safety of [ 19210-12-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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