CAS RN: 486-55-5
DAPHNIN
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS486-55-5
- Purity/Analytical Methods: >99.0%
486-55-5 / 8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Basic Information
CAS
486-55-5
Multi CAS
Yes
Molecular Formula
C15H16O9
Molecular Weight
340.280000
Exact Mass
340.079432
InChI
InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1
InChIKey
HOIXTKAYCMNVMY-PVOAASPHSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
78.54
TPSA
149.82
LogP / Solubility
WLOGP
-1.32
MLOGP
-1.15
XLogP3
-0.6
Consensus LogP
-1.02
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
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)
-5.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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