CAS RN: 1036-49-3
(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-7,8-dihydroxy-4H-1-benzopyran-4-one
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1036-49-3
- Purity/Analytical Methods: >99.0%
1036-49-3 / (2S)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one
7,8,3',4'-tetrahydroxyflavanone | 3',4',7,8-Tetrahydroxyflavanone | MLS000863589
Basic Information
CAS
1036-49-3
Multi CAS
Yes
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
SMILES
C1[C@H](OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1
InChIKey
ZPVNWCMRCGXRJD-ZDUSSCGKSA-N
Synonyms
7,8,3',4'-tetrahydroxyflavanone
3',4',7,8-Tetrahydroxyflavanone
MLS000863589
SMR000440774
2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
71.86
TPSA
107.22
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
1.5
Consensus LogP
1.89
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.91
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
3
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