CAS RN: 82925-55-1
7,4’－Dihydroxy－8－methylflavan
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS82925-55-1
- Purity/Analytical Methods: >99.0%
82925-55-1 / (2S)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
Basic Information
CAS
82925-55-1
Multi CAS
Yes
Molecular Formula
C16H16O3
Molecular Weight
256.300000
Exact Mass
256.109944
InChI
InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1
InChIKey
GDHZZZRERDPSTA-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.64
TPSA
49.69
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3.5
Consensus LogP
3.34
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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