![CAS 799268-73-8 (S)-phosphoric acid Mono-[3-(4-benzyloxy-phenyl)-2-octadec-9-enoylaMino-propyl] ester (aMMoniuM salt) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/799268-73-8.gif)
CAS RN: 799268-73-8
(S)-phosphoric acid Mono-[3-(4-benzyloxy-phenyl)-2-octadec-9-enoylaMino-propyl] ester (aMMoniuM salt)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260111 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS799268-73-8
- Purity/Analytical Methods: >99.0%
799268-73-8 / [(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate
Basic Information
CAS
799268-73-8
Multi CAS
Yes
Molecular Formula
C34H52NO6P
Molecular Weight
601.800000
Exact Mass
601.353225
InChI
InChI=1S/C34H52NO6P.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31;;/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39);2*1H3
InChIKey
YUXUSBLJZCYPMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
24
H-bond acceptors
4
H-bond donors
3
Molar refractivity
170.3
TPSA
105.09
LogP / Solubility
WLOGP
8.44
MLOGP
7.48
XLogP3
8.7
Consensus LogP
8.21
Log S (ESOL)
-7.52
Class (ESOL)
Insoluble
Log S (Ali)
-10.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.4
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
4.5
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