[email protected]
CAS 116424-70-5 Fargesone B molecular structure lightbox
CAS RN: 116424-70-5

Fargesone B

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS116424-70-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

116424-70-5 / (2S,3R,3aR,7R,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one

REA42469 | REA42470

Standard CAS: 116424-70-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116424-70-5
Multi CAS
Yes
Molecular Formula
C21H24O6
Molecular Weight
372.400000
Exact Mass
372.157288
SMILES
C[C@@H]1[C@H](O[C@@H]2[C@]1(C(=CC(=O)[C@@H]2CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14+,19+,20+,21+/m1/s1
InChIKey
COELSLLVNMRXHB-KILKQMEOSA-N
Synonyms
REA42469 REA42470

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
97.49
TPSA
63.22

LogP / Solubility

WLOGP
3.18
MLOGP
2.82
XLogP3
2.4
Consensus LogP
2.8
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73

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
5.5

Customers Also Viewed

Get In Touch

Contact Us