CAS RN: 81267-65-4
Phenoxodiol
Product Availability
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9 package records7 with current stock2 grade groups
- Product code: starshine_CAS81267-65-4
- Purity/Analytical Methods: >99.0%
81267-65-4 / 3-(4-hydroxyphenyl)-2H-chromen-7-ol
Basic Information
CAS
81267-65-4
Multi CAS
Yes
Molecular Formula
C15H12O3
Molecular Weight
240.250000
Exact Mass
240.078644
InChI
InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2
InChIKey
ZZUBHVMHNVYXRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.58
TPSA
49.69
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
2.7
Consensus LogP
2.8
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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