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CAS 89847-02-9 9BETA,11ALPHA,15S-TRIHYDROXY-PROSTA-5Z,13E-DIEN-1-OIC ACID, TRIS (HYDROXYMETHYL)AMINOMETHANE SALT molecular structure lightbox
CAS RN: 89847-02-9

9BETA,11ALPHA,15S-TRIHYDROXY-PROSTA-5Z,13E-DIEN-1-OIC ACID, TRIS (HYDROXYMETHYL)AMINOMETHANE SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260205 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS89847-02-9
  • Purity/Analytical Methods: >99.0%
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89847-02-9 / 2-amino-2-(hydroxymethyl)propane-1,3-diol;7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid

Standard CAS: 89847-02-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89847-02-9
Multi CAS
Yes
Molecular Formula
C24H45NO8
Molecular Weight
475.600000
Exact Mass
475.314517
InChI
InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2
InChIKey
IYGXEHDCSOYNKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.79
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
8
Molar refractivity
126.32
TPSA
184.7

LogP / Solubility

WLOGP
0.7
MLOGP
0.65
XLogP3
0.7
Consensus LogP
0.68
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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