CAS RN: 21913-99-5
7,3′,4′-TRIHYDROXYFLAVANONE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS21913-99-5
- Purity/Analytical Methods: >99.0%
21913-99-5 / 2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
Basic Information
CAS
21913-99-5
Multi CAS
No
Molecular Formula
C15H12O5
Molecular Weight
272.250000
Exact Mass
272.068473
SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2
InChIKey
MJBPUQUGJNAPAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
70.19
TPSA
86.99
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
XLogP3
1.8
Consensus LogP
2.18
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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