CAS RN: 541-82-2
Octadecanoic acid, 9,10,12,13-tetrahydroxy-
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS541-82-2
- Purity/Analytical Methods: >99.0%
541-82-2 / 9,10,12,13-tetrahydroxyoctadecanoic acid
Basic Information
CAS
541-82-2
Multi CAS
No
Molecular Formula
C18H36O6
Molecular Weight
348.500000
Exact Mass
348.251189
InChI
InChI=1S/C18H36O6/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)
InChIKey
VJOGZGLNDROOFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
5
H-bond donors
5
Molar refractivity
92.74
TPSA
118.22
LogP / Solubility
WLOGP
2.22
MLOGP
1.97
XLogP3
2.6
Consensus LogP
2.26
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-3.27
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
4.5
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