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CAS 616884-63-0 OMDM-2 molecular structure lightbox
CAS RN: 616884-63-0

OMDM-2

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4 package records4 with current stock2 grade groups
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  • Product code: starshine_CAS616884-63-0
  • Purity/Analytical Methods: >99.0%
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616884-63-0 / N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide

Standard CAS: 616884-63-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
616884-63-0
Multi CAS
Yes
Molecular Formula
C27H45NO3
Molecular Weight
431.700000
Exact Mass
431.339944
InChI
InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)28-25(23-29)22-24-18-20-26(30)21-19-24/h9-10,18-21,25,29-30H,2-8,11-17,22-23H2,1H3,(H,28,31)
InChIKey
ICDMLAQPOAVWNH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
19
H-bond acceptors
3
H-bond donors
3
Molar refractivity
130.28
TPSA
69.56

LogP / Solubility

WLOGP
6.45
MLOGP
5.7
XLogP3
8
Consensus LogP
6.72
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.1
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)
-0.77

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

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