CAS RN: 15085-71-9
Micromelin
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS15085-71-9
- Purity/Analytical Methods: >99.0%
15085-71-9 / 7-methoxy-6-[(1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
Basic Information
CAS
15085-71-9
Multi CAS
No
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
SMILES
C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
InChI
InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1
InChIKey
VIORQNDMAWQQCV-YDHLFZDLSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
71.15
TPSA
78.27
LogP / Solubility
WLOGP
1.56
MLOGP
1.38
XLogP3
1.3
Consensus LogP
1.41
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
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
4.5
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