CAS RN: 842-01-3
7 8-DIHYDROXY-4-PHENYLCOUMARIN
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS842-01-3
- Purity/Analytical Methods: >99.0%
842-01-3 / 7,8-dihydroxy-4-phenylchromen-2-one
Basic Information
CAS
842-01-3
Multi CAS
No
Molecular Formula
C15H10O4
Molecular Weight
254.240000
Exact Mass
254.057909
InChI
InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H
InChIKey
JRVIIPJSVKTPBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.25
TPSA
70.67
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
2.4
Consensus LogP
2.6
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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