CAS RN: 5058-13-9
Columbianadin
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTC3479
- Purity/Analytical Methods: >98.0%(HPLC)
5058-13-9 / 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 2-methylbut-2-enoate
Basic Information
CAS
5058-13-9
Multi CAS
Yes
Molecular Formula
C19H20O5
Molecular Weight
328.400000
Exact Mass
328.131074
InChI
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/t15-/m0/s1
InChIKey
JRIBPWOXWIRQOQ-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.37
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
90.21
TPSA
65.74
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
3.7
Consensus LogP
3.36
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
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
