[email protected]
CAS 17312-31-1 INOPHYLLUM-E molecular structure lightbox
CAS RN: 17312-31-1

INOPHYLLUM-E

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251125 1mg Out of stock Inquiry
  • Product code: starshine_CAS17312-31-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

17312-31-1 / (16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione

Standard CAS: 17312-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17312-31-1
Multi CAS
No
Molecular Formula
C25H22O5
Molecular Weight
402.400000
Exact Mass
402.146724
SMILES
C[C@H]1[C@H](OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
InChI
InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14+/m0/s1
InChIKey
YRHQANFINIANSK-UONOGXRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.28
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
115.25
TPSA
65.74

LogP / Solubility

WLOGP
5.24
MLOGP
4.64
XLogP3
4.5
Consensus LogP
4.79
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Customers Also Viewed

Get In Touch

Contact Us