CAS RN: 1093296-24-2
5-METHOXY-6-METHYL-2,3,4-TRIHYDRONAPHTHALEN-1-ONE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1093296-24-2
- Purity/Analytical Methods: >99.0%
1093296-24-2 / 5-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one
5-Methoxy-6-methyl-3,4-dihydronaphthalen-1(2H)-one | MFCD18648271 | 5-METHOXY-6-METHYL-2,3,4-TRIHYDRONAPHTHALEN-1-ONE
Basic Information
CAS
1093296-24-2
Multi CAS
No
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
SMILES
CC1=C(C2=C(C=C1)C(=O)CCC2)OC
InChI
InChI=1S/C12H14O2/c1-8-6-7-9-10(12(8)14-2)4-3-5-11(9)13/h6-7H,3-5H2,1-2H3
InChIKey
CQLWUNVCKQNQAD-UHFFFAOYSA-N
Synonyms
5-Methoxy-6-methyl-3,4-dihydronaphthalen-1(2H)-one
MFCD18648271
5-METHOXY-6-METHYL-2,3,4-TRIHYDRONAPHTHALEN-1-ONE
5-methoxy-6-methyl-1,2,3,4-tetrahydronaphthalen-1-one
SCHEMBL11957286
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55
TPSA
26.3
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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