CAS RN: 1891-25-4
oroselol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260301 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS1891-25-4
- Purity/Analytical Methods: >99.0%
1891-25-4 / 8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one
Basic Information
CAS
1891-25-4
Multi CAS
No
Molecular Formula
C14H12O4
Molecular Weight
244.240000
Exact Mass
244.073559
SMILES
CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
InChI
InChI=1S/C14H12O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-7,16H,1-2H3
InChIKey
KDJVHSVOXOZBDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.21
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.5
TPSA
63.58
LogP / Solubility
WLOGP
2.77
MLOGP
2.44
XLogP3
2.1
Consensus LogP
2.44
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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