CAS RN: 84799-31-5
5-Epilithospermoside
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS84799-31-5
- Purity/Analytical Methods: >99.0%
84799-31-5 / 2-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
Basic Information
CAS
84799-31-5
Multi CAS
Yes
Molecular Formula
C14H19NO8
Molecular Weight
329.300000
Exact Mass
329.111067
InChI
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2
InChIKey
WIIDBJNWXCWLKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
6
Molar refractivity
73.49
TPSA
163.63
LogP / Solubility
WLOGP
-3.09
MLOGP
-2.7
XLogP3
-3.3
Consensus LogP
-3.03
Log S (ESOL)
0.26
Class (ESOL)
Highly soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.4
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-6.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6.5
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