CAS RN: 106141-17-7
1-Propanone, 1-(2-hydroxy-3,5-dimethylphenyl)-2-methyl-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS106141-17-7
- Purity/Analytical Methods: >99.0%
106141-17-7 / 1-(2-hydroxy-3,5-dimethylphenyl)-2-methylpropan-1-one
1-(2-HYDROXY-3,5-DIMETHYLPHENYL)-2-METHYLPROPAN-1-ONE | 1-(2-hydroxy-3,5-dimethyl-phenyl)-2-methyl-propan-1-one | MFCD16303483
Basic Information
CAS
106141-17-7
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CC1=CC(=C(C(=C1)C(=O)C(C)C)O)C
InChI
InChI=1S/C12H16O2/c1-7(2)11(13)10-6-8(3)5-9(4)12(10)14/h5-7,14H,1-4H3
InChIKey
MDHGFOBMXFKZBB-UHFFFAOYSA-N
Synonyms
1-(2-HYDROXY-3,5-DIMETHYLPHENYL)-2-METHYLPROPAN-1-ONE
1-(2-hydroxy-3,5-dimethyl-phenyl)-2-methyl-propan-1-one
MFCD16303483
AKOS011667441
BS-48116
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.75
TPSA
37.3
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
3.6
Consensus LogP
2.99
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-1.87
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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