CAS RN: 517-44-2
SENNIDINE B
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS517-44-2
- Purity/Analytical Methods: >99.0%
517-44-2 / (9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
Basic Information
CAS
517-44-2
Multi CAS
Yes
Molecular Formula
C30H18O10
Molecular Weight
538.500000
Exact Mass
538.089997
InChI
InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22-/m1/s1
InChIKey
JPMRHWLJLNKRTJ-FGZHOGPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
6
Molar refractivity
136.9
TPSA
189.66
LogP / Solubility
WLOGP
3.96
MLOGP
3.52
XLogP3
4.8
Consensus LogP
4.09
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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