CAS RN: 69809-22-9
(5S)-5,6,7,8-Tetrahydro-5α,6β,7β,8α-tetrahydroxy-2-(2-phenylethyl)-4H-1-benzopyran-4-one
Product Availability
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8 package records2 with current stock3 grade groups
- Product code: starshine_CAS69809-22-9
- Purity/Analytical Methods: >99.0%
69809-22-9 / 5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
Basic Information
CAS
69809-22-9
Multi CAS
Yes
Molecular Formula
C17H18O6
Molecular Weight
318.320000
Exact Mass
318.110338
InChI
InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1
InChIKey
CWMIROLCTHMEEO-JJXSEGSLSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
80.76
TPSA
111.13
LogP / Solubility
WLOGP
0.23
MLOGP
0.21
XLogP3
-0.8
Consensus LogP
-0.12
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-4.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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