CAS RN: 32476-67-8
Periplocymarin, Analytical reference
Product Availability
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4 package records3 with current stock1 grade group
- Product code: LINP889666
32476-67-8 / 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Basic Information
CAS
32476-67-8
Multi CAS
Yes
Molecular Formula
C30H46O8
Molecular Weight
534.700000
Exact Mass
534.319268
InChI
InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m1/s1
InChIKey
XRWQBDJPMXRDOQ-YUUDFPFBSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
137.81
TPSA
114.68
LogP / Solubility
WLOGP
3.25
MLOGP
2.9
XLogP3
1.2
Consensus LogP
2.45
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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