CAS RN: 189689-32-5
6,4′-Dihydroxy-7-methoxyflavanone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS189689-32-5
- Purity/Analytical Methods: >99.0%
189689-32-5 / (2S)-6-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Basic Information
CAS
189689-32-5
Multi CAS
No
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
SMILES
COC1=C(C=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H14O5/c1-20-16-8-15-11(6-13(16)19)12(18)7-14(21-15)9-2-4-10(17)5-3-9/h2-6,8,14,17,19H,7H2,1H3/t14-/m0/s1
InChIKey
XQZKTABHCQFBQV-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.08
TPSA
75.99
LogP / Solubility
WLOGP
2.81
MLOGP
2.49
XLogP3
2.2
Consensus LogP
2.5
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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