CAS RN: 916347-31-4
CLINODISIDE A
Product Availability
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6 package records0 with current stock1 grade group
- Product code: starshine_CAS916347-31-4
- Purity/Analytical Methods: >99.0%
916347-31-4 / 2-[[4,5-dihydroxy-6-[[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
916347-31-4
Multi CAS
Yes
Molecular Formula
C48H78O19
Molecular Weight
959.100000
Exact Mass
958.513730
InChI
InChI=1S/C48H78O19/c1-43(2)11-12-48(21-52)24(14-43)23-7-8-28-45(4)10-9-22(13-29(45)44(3,20-51)19-47(28,6)46(23,5)15-30(48)53)63-41-38(61)35(58)39(67-42-37(60)34(57)32(55)26(17-50)65-42)27(66-41)18-62-40-36(59)33(56)31(54)25(16-49)64-40/h7-8,22,25-42,49-61H,9-21H2,1-6H3
InChIKey
HVRAMEAUCOTBHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
67
Fraction Csp3
0.92
Rotatable bonds
11
H-bond acceptors
19
H-bond donors
13
Molar refractivity
232.81
TPSA
318.37
LogP / Solubility
WLOGP
-1.52
MLOGP
-1.25
XLogP3
-0.5
Consensus LogP
-1.09
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble
ADME
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)
-9.65
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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