CAS RN: 23180-65-6
COLUMBIANETIN ACETATE
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS23180-65-6
- Purity/Analytical Methods: >99.0%
23180-65-6 / 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate
Basic Information
CAS
23180-65-6
Multi CAS
No
Molecular Formula
C16H16O5
Molecular Weight
288.290000
Exact Mass
288.099774
SMILES
CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
InChI
InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1
InChIKey
IQTTZQQJJBEAIM-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
76.45
TPSA
65.74
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
2.5
Consensus LogP
2.37
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.75
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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