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CAS 322647-44-9 PG (soya PC) molecular structure lightbox
CAS RN: 322647-44-9

PG (soya PC)

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Batchno.20260410 1mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS322647-44-9
  • Purity/Analytical Methods: >99.0%
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322647-44-9 / sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate

Standard CAS: 322647-44-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
322647-44-9
Multi CAS
Yes
Molecular Formula
C40H74NAO10P
Molecular Weight
769.000000
Exact Mass
768.491730
InChI
InChI=1S/C40H75O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46);/q;+1/p-1/b13-11-,18-17-;/t37?,38-;/m1./s1
InChIKey
JBOGSUDWCXWRFD-YBBFZHODSA-M

Computed Properties

Structural Parameters

Heavy atom count
52
Fraction Csp3
0.85
Rotatable bonds
38
H-bond acceptors
10
H-bond donors
2
Molar refractivity
203.11
TPSA
151.65

LogP / Solubility

WLOGP
6.6
MLOGP
5.87
XLogP3
6.6
Consensus LogP
6.36
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-10.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.69
Class (SILICOS-IT)
Insoluble

ADME

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

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
5.5

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