CAS RN: 79055-11-1
3,5-Heptanediol, 1,7-bis(4-hydroxyphenyl)-, (3R,5S)-rel-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250807 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS79055-11-1
- Purity/Analytical Methods: >99.0%
79055-11-1 / (3R,5S)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
Basic Information
CAS
79055-11-1
Multi CAS
No
Molecular Formula
C19H24O4
Molecular Weight
316.400000
Exact Mass
316.167459
InChI
InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19+
InChIKey
GZVIQGVWSNEONZ-KDURUIRLSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
89.49
TPSA
80.92
LogP / Solubility
WLOGP
2.78
MLOGP
2.46
XLogP3
3.3
Consensus LogP
2.85
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
