CAS RN: 65891-61-4
Peucedanol 3′-O-glucoside
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS65891-61-4
- Purity/Analytical Methods: >99.0%
65891-61-4 / 7-hydroxy-6-[2-hydroxy-3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
Basic Information
CAS
65891-61-4
Multi CAS
Yes
Molecular Formula
C20H26O10
Molecular Weight
426.400000
Exact Mass
426.152597
InChI
InChI=1S/C20H26O10/c1-20(2,30-19-18(27)17(26)16(25)13(8-21)29-19)14(23)6-10-5-9-3-4-15(24)28-12(9)7-11(10)22/h3-5,7,13-14,16-19,21-23,25-27H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
InChIKey
JJDINAZUSSDSPB-DNLMCPORSA-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
102.79
TPSA
170.05
LogP / Solubility
WLOGP
-1
MLOGP
-0.86
XLogP3
-0.5
Consensus LogP
-0.79
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-6.03
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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