CAS RN: 78606-80-1
5(S),6(R),7-TRIHYDROXYHEPTANOIC ACID, METHYL ESTER
Product Availability
Choose a grade to view its available package options.
11 package records10 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260228 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS78606-80-1
- Purity/Analytical Methods: >99.0%
78606-80-1 / methyl (5S,6R)-5,6,7-trihydroxyheptanoate
Basic Information
CAS
78606-80-1
Multi CAS
Yes
Molecular Formula
C8H16O5
Molecular Weight
192.210000
Exact Mass
192.099774
InChI
InChI=1S/C8H16O5/c1-13-8(12)4-2-3-6(10)7(11)5-9/h6-7,9-11H,2-5H2,1H3/t6-,7+/m0/s1
InChIKey
RNMFWAFZUNVQOR-NKWVEPMBSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
44.97
TPSA
86.99
LogP / Solubility
WLOGP
-0.96
MLOGP
-0.84
XLogP3
-1.2
Consensus LogP
-1
Log S (ESOL)
-0.03
Class (ESOL)
Very soluble
Log S (Ali)
-0.45
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.84
Class (SILICOS-IT)
Very 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)
-4.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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