CAS RN: 1033811-69-6
4-METHOXY-5-METHYL-2,3-DIHYDRO-1H-INDEN-1-ONE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1033811-69-6
- Purity/Analytical Methods: >99.0%
1033811-69-6 / 4-methoxy-5-methyl-2,3-dihydroinden-1-one
4-METHOXY-5-METHYL-2,3-DIHYDRO-1H-INDEN-1-ONE | 4-Methoxy-5-methyl-indan-1-one | MFCD18647943
Basic Information
CAS
1033811-69-6
Multi CAS
No
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
SMILES
CC1=C(C2=C(C=C1)C(=O)CC2)OC
InChI
InChI=1S/C11H12O2/c1-7-3-4-8-9(11(7)13-2)5-6-10(8)12/h3-4H,5-6H2,1-2H3
InChIKey
LZYXYCODHMBELL-UHFFFAOYSA-N
Synonyms
4-METHOXY-5-METHYL-2,3-DIHYDRO-1H-INDEN-1-ONE
4-Methoxy-5-methyl-indan-1-one
MFCD18647943
4-methoxy-5-methyl-2,3-dihydroinden-1-one
SCHEMBL836908
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.38
TPSA
26.3
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2
Consensus LogP
2
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately 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)
-2.28
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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