![CAS 287100-69-0 D-[2-13C]MANNITOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/287100-69-0.png)
CAS RN: 287100-69-0
D-[2-13C]MANNITOL
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS287100-69-0
- Purity/Analytical Methods: >99.0%
287100-69-0 / hexane-1,2,3,4,5,6-hexol
Basic Information
CAS
287100-69-0
Multi CAS
Yes
Molecular Formula
C6H14O6
Molecular Weight
182.170000
Exact Mass
182.079038
InChI
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
InChIKey
FBPFZTCFMRRESA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
6
Molar refractivity
38.2
TPSA
121.38
LogP / Solubility
WLOGP
-3.59
MLOGP
-3.16
XLogP3
-3.1
Consensus LogP
-3.28
Log S (ESOL)
1.62
Class (ESOL)
Highly soluble
Log S (Ali)
1.53
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.53
Class (SILICOS-IT)
Highly 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)
-6.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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