CAS RN: 65853-04-5
Peucedanol 7-O-glucoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS65853-04-5
- Purity/Analytical Methods: >99.0%
65853-04-5 / 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Basic Information
CAS
65853-04-5
Multi CAS
Yes
Molecular Formula
C20H26O10
Molecular Weight
426.400000
Exact Mass
426.152597
InChI
InChI=1S/C20H26O10/c1-20(2,27)14(22)6-10-5-9-3-4-15(23)28-11(9)7-12(10)29-19-18(26)17(25)16(24)13(8-21)30-19/h3-5,7,13-14,16-19,21-22,24-27H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19-/m1/s1
InChIKey
DMCVVAVPFHUPNH-UPPPXSOGSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
6
Molar refractivity
102.89
TPSA
170.05
LogP / Solubility
WLOGP
-1.35
MLOGP
-1.16
XLogP3
-0.7
Consensus LogP
-1.07
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately 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)
-6.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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