CAS RN: 97761-91-6
2,6-Dimethyl-3-O-methyl-4-(2-methylbutyryl)phloroglucinol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS97761-91-6
- Purity/Analytical Methods: >99.0%
97761-91-6 / 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
Basic Information
CAS
97761-91-6
Multi CAS
No
Molecular Formula
C14H20O4
Molecular Weight
252.310000
Exact Mass
252.136159
InChI
InChI=1S/C14H20O4/c1-6-7(2)11(15)10-13(17)8(3)12(16)9(4)14(10)18-5/h7,16-17H,6H2,1-5H3
InChIKey
QMIYXGPKSPBDTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.58
TPSA
66.76
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
3.5
Consensus LogP
3.02
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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