CAS RN: 90921-09-8
4-Oxochromane-7-carboxylic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS90921-09-8
- Purity/Analytical Methods: >99.0%
90921-09-8 / 4-oxo-2,3-dihydrochromene-7-carboxylic acid
Basic Information
CAS
90921-09-8
Multi CAS
No
Molecular Formula
C10H8O4
Molecular Weight
192.170000
Exact Mass
192.042259
InChI
InChI=1S/C10H8O4/c11-8-3-4-14-9-5-6(10(12)13)1-2-7(8)9/h1-2,5H,3-4H2,(H,12,13)
InChIKey
UMDDDSGHXQOLKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.84
TPSA
63.6
LogP / Solubility
WLOGP
1.35
MLOGP
1.19
XLogP3
0.9
Consensus LogP
1.15
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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