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CAS 361450-27-3 D-erythro-N-[2-(1,3-dihydroxy-4E-octadecene)]-N’-hexadecane-urea molecular structure lightbox
CAS RN: 361450-27-3

D-erythro-N-[2-(1,3-dihydroxy-4E-octadecene)]-N’-hexadecane-urea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250530 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS361450-27-3
  • Purity/Analytical Methods: >99.0%
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361450-27-3 / 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexadecylurea

Standard CAS: 361450-27-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
361450-27-3
Multi CAS
Yes
Molecular Formula
C35H70N2O3
Molecular Weight
566.900000
Exact Mass
566.538644
InChI
InChI=1S/C35H70N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-35(40)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,38-39H,3-27,29,31-32H2,1-2H3,(H2,36,37,40)/b30-28+/t33-,34+/m0/s1
InChIKey
JQSYZQHPVKHGHT-QKSCFGQVSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.91
Rotatable bonds
31
H-bond acceptors
3
H-bond donors
4
Molar refractivity
173.94
TPSA
81.59

LogP / Solubility

WLOGP
9.75
MLOGP
8.62
XLogP3
13.1
Consensus LogP
10.49
Log S (ESOL)
-7.45
Class (ESOL)
Insoluble
Log S (Ali)
-11.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.15
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.74

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

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