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CAS 201738-24-1 MONO(2,3-DIHYDROXYPROPYL)MONO[2-[[(9Z)-1-OXO-9-OCTADECENYL]AMINO]ETHYL] ESTER PHOSPHORIC ACID molecular structure lightbox
CAS RN: 201738-24-1

MONO(2,3-DIHYDROXYPROPYL)MONO[2-[[(9Z)-1-OXO-9-OCTADECENYL]AMINO]ETHYL] ESTER PHOSPHORIC ACID

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  • Product code: starshine_CAS201738-24-1
  • Purity/Analytical Methods: >99.0%
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201738-24-1 / 2,3-dihydroxypropyl 2-[[(Z)-octadec-9-enoyl]amino]ethyl hydrogen phosphate

Standard CAS: 201738-24-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201738-24-1
Multi CAS
No
Molecular Formula
C23H46NO7P
Molecular Weight
479.600000
Exact Mass
479.301190
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O
InChI
InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/b10-9-
InChIKey
VBNXVCGZJCGEKO-KTKRTIGZSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.87
Rotatable bonds
23
H-bond acceptors
6
H-bond donors
4
Molar refractivity
127.28
TPSA
125.32

LogP / Solubility

WLOGP
4.63
MLOGP
4.11
XLogP3
4.5
Consensus LogP
4.41
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

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

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