CAS RN: 71822-00-9
1-(2,2-dimethylchromen-6-yl)ethanol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS71822-00-9
- Purity/Analytical Methods: >99.0%
71822-00-9 / 1-(2,2-dimethylchromen-6-yl)ethanol
Basic Information
CAS
71822-00-9
Multi CAS
Yes
Molecular Formula
C13H16O2
Molecular Weight
204.260000
Exact Mass
204.115030
InChI
InChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3
InChIKey
ICIIMFRGWJJFIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.82
TPSA
29.46
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
2.8
Consensus LogP
2.76
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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