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CAS 171039-13-7 C6 DIHYDROCERAMIDE molecular structure lightbox
CAS RN: 171039-13-7

C6 DIHYDROCERAMIDE

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  • Product code: starshine_CAS171039-13-7
  • Purity/Analytical Methods: >99.0%
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171039-13-7 / N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexanamide

Standard CAS: 171039-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171039-13-7
Multi CAS
No
Molecular Formula
C24H49NO3
Molecular Weight
399.700000
Exact Mass
399.371244
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCC)O
InChI
InChI=1S/C24H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h22-23,26-27H,3-21H2,1-2H3,(H,25,28)/t22-,23+/m0/s1
InChIKey
VUMHYWBWYSPQMM-XZOQPEGZSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.96
Rotatable bonds
21
H-bond acceptors
3
H-bond donors
3
Molar refractivity
119.48
TPSA
69.56

LogP / Solubility

WLOGP
5.89
MLOGP
5.2
XLogP3
8
Consensus LogP
6.36
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.66
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)
-0.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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