CAS RN: 2170211-22-8
Rubipodanone A
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2170211-22-8
- Purity/Analytical Methods: >99.0%
2170211-22-8 / methyl (3R)-3-(1,4-dioxonaphthalen-2-yl)-1-hydroxy-3-(3-methylbut-2-enyl)-4-oxonaphthalene-2-carboxylate
Basic Information
CAS
2170211-22-8
Multi CAS
No
Molecular Formula
C27H22O6
Molecular Weight
442.500000
Exact Mass
442.141638
SMILES
CC(=CC[C@]1(C(=C(C2=CC=CC=C2C1=O)O)C(=O)OC)C3=CC(=O)C4=CC=CC=C4C3=O)C
InChI
InChI=1S/C27H22O6/c1-15(2)12-13-27(20-14-21(28)16-8-4-5-9-17(16)23(20)29)22(26(32)33-3)24(30)18-10-6-7-11-19(18)25(27)31/h4-12,14,30H,13H2,1-3H3/t27-/m1/s1
InChIKey
CDHHYGYUIPPDJB-HHHXNRCGSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
122
TPSA
97.74
LogP / Solubility
WLOGP
4.67
MLOGP
4.14
XLogP3
4.7
Consensus LogP
4.5
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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