CAS RN: 31575-93-6
heraclenol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251217 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS31575-93-6
- Purity/Analytical Methods: >99.0%
31575-93-6 / 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Basic Information
CAS
31575-93-6
Multi CAS
Yes
Molecular Formula
C16H16O6
Molecular Weight
304.290000
Exact Mass
304.094688
InChI
InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1
InChIKey
FOINLJRVEBYARJ-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
13
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
80.06
TPSA
93.04
LogP / Solubility
WLOGP
2.05
MLOGP
1.82
XLogP3
1.2
Consensus LogP
1.69
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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