CAS RN: 140869-27-8
7-METHOXY-3,3-DIMETHYL-2,3-DIHYDRO-1H-INDEN-1-ONE
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS140869-27-8
- Purity/Analytical Methods: >99.0%
140869-27-8 / 7-methoxy-3,3-dimethyl-2H-inden-1-one
Basic Information
CAS
140869-27-8
Multi CAS
No
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
SMILES
CC1(CC(=O)C2=C1C=CC=C2OC)C
InChI
InChI=1S/C12H14O2/c1-12(2)7-9(13)11-8(12)5-4-6-10(11)14-3/h4-6H,7H2,1-3H3
InChIKey
AQBDPYQXJHXLJT-UHFFFAOYSA-N
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
54.97
TPSA
26.3
LogP / Solubility
WLOGP
2.56
MLOGP
2.25
XLogP3
2.5
Consensus LogP
2.44
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-2.06
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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