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CAS 9008-30-4 HYDROGENATED LYSOPHOSPHATIDYLCHOLINE molecular structure lightbox
CAS RN: 9008-30-4

HYDROGENATED LYSOPHOSPHATIDYLCHOLINE

  • Product code: BeautyPersonalHomeCare-6167
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9008-30-4 / [(2R)-3-acetyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 9008-30-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
9008-30-4
Multi CAS
Yes
Molecular Formula
C10H22NO7P
Molecular Weight
299.260000
Exact Mass
299.113389
InChI
InChI=1S/C10H22NO7P/c1-9(12)16-7-10(13)8-18-19(14,15)17-6-5-11(2,3)4/h10,13H,5-8H2,1-4H3/t10-/m1/s1
InChIKey
RYCNUMLMNKHWPZ-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.9
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
65.05
TPSA
105.12

LogP / Solubility

WLOGP
-0.88
MLOGP
-0.76
XLogP3
-1.8
Consensus LogP
-1.15
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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