CAS RN: 479070-71-8
4-Chloro-3,3-diMethyl-2,3-dihydro-1H-inden-1-one
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS479070-71-8
- Purity/Analytical Methods: >99.0%
479070-71-8 / 4-chloro-3,3-dimethyl-2H-inden-1-one
Basic Information
CAS
479070-71-8
Multi CAS
No
Molecular Formula
C11H11CLO
Molecular Weight
194.660000
Exact Mass
194.049843
InChI
InChI=1S/C11H11ClO/c1-11(2)6-9(13)7-4-3-5-8(12)10(7)11/h3-5H,6H2,1-2H3
InChIKey
BOYYNLGELBTMFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
53.43
TPSA
17.07
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-1.63
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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