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CAS 537695-15-1 15-deoxy-Δ12,14-Prostaglandin J2 Glutathione molecular structure lightbox
CAS RN: 537695-15-1

15-deoxy-Δ12,14-Prostaglandin J2 Glutathione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250413 50μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS537695-15-1
  • Purity/Analytical Methods: >99.0%
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537695-15-1 / (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid

Standard CAS: 537695-15-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
537695-15-1
Multi CAS
Yes
Molecular Formula
C30H45N3O9S
Molecular Weight
623.800000
Exact Mass
623.287651
InChI
InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-27(36)37)25(17-24(20)34)43-19-23(29(40)32-18-28(38)39)33-26(35)16-15-22(31)30(41)42/h6-7,9-10,12,21-23,25H,2-5,8,11,13-19,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b9-6+,10-7-,20-12+/t21-,22+,23+,25?/m1/s1
InChIKey
PJVSKAKTGJJITI-YPYHUWNQSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.6
Rotatable bonds
22
H-bond acceptors
8
H-bond donors
6
Molar refractivity
163.39
TPSA
213.19

LogP / Solubility

WLOGP
2.82
MLOGP
2.53
XLogP3
0.1
Consensus LogP
1.82
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.52

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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