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CAS 139889-53-5 1R,2R-(+)-1-phenyl-2-palMitoylaMino-3-N-Morpholine-1-propanol molecular structure lightbox
CAS RN: 139889-53-5

1R,2R-(+)-1-phenyl-2-palMitoylaMino-3-N-Morpholine-1-propanol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260228 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS139889-53-5
  • Purity/Analytical Methods: >99.0%
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139889-53-5 / N-[(1R,2R)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]hexadecanamide;hydrochloride

Standard CAS: 139889-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139889-53-5
Multi CAS
No
Molecular Formula
C29H51ClN2O3
Molecular Weight
511.200000
Exact Mass
510.358821
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](C2=CC=CC=C2)O.Cl
InChI
InChI=1S/C29H50N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26;/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32);1H/t27-,29-;/m1./s1
InChIKey
ORVAUBQYJOFWFY-ZHESDOBJSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
19
H-bond acceptors
4
H-bond donors
2
Molar refractivity
148.15
TPSA
61.8

LogP / Solubility

WLOGP
6.44
MLOGP
5.7
XLogP3
6.44
Consensus LogP
6.19
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.27

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
3.5

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