CAS RN: 626236-06-4
(5S,6S,7S,8R)-8-Chloro-5,6,7-trihydroxy-2-phenylethyl-5,6,7,8-tetrahydro-4H-chromen-4-one
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS626236-06-4
- Purity/Analytical Methods: >99.0%
626236-06-4 / (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
Basic Information
CAS
626236-06-4
Multi CAS
Yes
Molecular Formula
C17H17CLO5
Molecular Weight
336.800000
Exact Mass
336.076451
InChI
InChI=1S/C17H17ClO5/c18-13-15(21)16(22)14(20)12-11(19)8-10(23-17(12)13)7-6-9-4-2-1-3-5-9/h1-5,8,13-16,20-22H,6-7H2/t13-,14+,15-,16+/m1/s1
InChIKey
WCUYELNCMCEJQL-QXSJWSMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
84.4
TPSA
90.9
LogP / Solubility
WLOGP
1.47
MLOGP
1.31
XLogP3
0.5
Consensus LogP
1.09
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly 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)
-3.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
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