CAS RN: 2095596-67-9
Rheumone B
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2095596-67-9
- Purity/Analytical Methods: >99.0%
2095596-67-9 / 11-hydroxy-8-methoxy-4-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-benzo[h][2]benzoxepin-1-one
Basic Information
CAS
2095596-67-9
Multi CAS
No
Molecular Formula
C22H24O10
Molecular Weight
448.400000
Exact Mass
448.136947
SMILES
CC1=COC(=O)C2=C(C3=C(C=C(C=C3C=C2C1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H24O10/c1-9-3-10-4-11-5-12(29-2)6-13(15(11)18(25)16(10)21(28)30-8-9)31-22-20(27)19(26)17(24)14(7-23)32-22/h4-6,8,14,17,19-20,22-27H,3,7H2,1-2H3/t14-,17-,19+,20-,22-/m1/s1
InChIKey
VNHYAEBCJSFTBJ-UDEBZQQRSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
109.44
TPSA
155.14
LogP / Solubility
WLOGP
0.35
MLOGP
0.34
XLogP3
1.4
Consensus LogP
0.7
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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