CAS RN: 63215-31-6
6-ISOPROPOXY-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS63215-31-6
- Purity/Analytical Methods: >99.0%
63215-31-6 / 6-propan-2-yloxy-3,4-dihydro-2H-naphthalen-1-one
Basic Information
CAS
63215-31-6
Multi CAS
No
Molecular Formula
C13H16O2
Molecular Weight
204.260000
Exact Mass
204.115030
InChI
InChI=1S/C13H16O2/c1-9(2)15-11-6-7-12-10(8-11)4-3-5-13(12)14/h6-9H,3-5H2,1-2H3
InChIKey
PKEDWOXXOSCINP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.47
TPSA
26.3
LogP / Solubility
WLOGP
2.99
MLOGP
2.63
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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