[email protected]
CAS 2270-40-8 DIACETOXYSCIRPENOL molecular structure lightbox
CAS RN: 2270-40-8

DIACETOXYSCIRPENOL

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260619 2ml In stock Inquiry
  • Product code: starshine_CAS2270-40-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2270-40-8 / [(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

Standard CAS: 2270-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2270-40-8
Multi CAS
No
Molecular Formula
C19H26O7
Molecular Weight
366.400000
Exact Mass
366.167853
SMILES
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
InChIKey
AUGQEEXBDZWUJY-NMAPUUFXSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
89.07
TPSA
94.59

LogP / Solubility

WLOGP
1.12
MLOGP
1.01
XLogP3
0.2
Consensus LogP
0.78
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-4.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

Customers Also Viewed

Get In Touch

Contact Us