CAS RN: 274678-42-1
Proanthocyanidins
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS274678-42-1
- Purity/Analytical Methods: >99.0%
274678-42-1 / (3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Basic Information
CAS
274678-42-1
Multi CAS
Yes
Molecular Formula
C31H28O12
Molecular Weight
592.500000
Exact Mass
592.158076
InChI
InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28?,29-/m1/s1
InChIKey
JPFCOVZKLAXXOE-XBNSMERZSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
9
Molar refractivity
148.27
TPSA
209.76
LogP / Solubility
WLOGP
3.3
MLOGP
2.95
XLogP3
2.7
Consensus LogP
2.98
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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