CAS RN: 474942-73-9
N-palMitoyl hoMocysteine (aMMoniuM salt)
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS474942-73-9
- Purity/Analytical Methods: >99.0%
474942-73-9 / azanium 2-(hexadecanoylamino)-4-sulfanylbutanoate
Basic Information
CAS
474942-73-9
Multi CAS
Yes
Molecular Formula
C20H42N2O3S
Molecular Weight
390.600000
Exact Mass
390.291614
InChI
InChI=1S/C20H39NO3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(16-17-25)20(23)24;/h18,25H,2-17H2,1H3,(H,21,22)(H,23,24);1H3
InChIKey
WUXWCXRWTBPUKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.9
Rotatable bonds
18
H-bond acceptors
4
H-bond donors
3
Molar refractivity
111.7
TPSA
105.73
LogP / Solubility
WLOGP
4.4
MLOGP
3.89
XLogP3
4.4
Consensus LogP
4.23
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.98
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
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