CAS RN: 55085-47-7
5,6,7-Trimethoxycoumarin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS55085-47-7
- Purity/Analytical Methods: >99.0%
55085-47-7 / 5,6,7-trimethoxychromen-2-one
Basic Information
CAS
55085-47-7
Multi CAS
No
Molecular Formula
C12H12O5
Molecular Weight
236.220000
Exact Mass
236.068473
InChI
InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
InChIKey
FOBNRKTURPWTQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
62.14
TPSA
57.9
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.8
Consensus LogP
1.74
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately 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)
-2.87
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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