CAS RN: 1226785-88-1
Norpterosin B glucoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1226785-88-1
- Purity/Analytical Methods: >99.0%
1226785-88-1 / (2R)-2,5,7-trimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydroinden-1-one
Basic Information
CAS
1226785-88-1
Multi CAS
No
Molecular Formula
C19H26O7
Molecular Weight
366.400000
Exact Mass
366.167853
SMILES
C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
InChI
InChI=1S/C19H26O7/c1-8-4-11-5-9(2)15(21)14(11)10(3)12(8)7-25-19-18(24)17(23)16(22)13(6-20)26-19/h4,9,13,16-20,22-24H,5-7H2,1-3H3/t9-,13-,16-,17+,18-,19-/m1/s1
InChIKey
SPOWTCXDLMRZEG-IRENUKIQSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
91.67
TPSA
116.45
LogP / Solubility
WLOGP
-0.01
MLOGP
0.02
XLogP3
0.5
Consensus LogP
0.17
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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