CAS RN: 1092348-30-5
7-Chloro-5-methyl-3,4-dihydronaphthalen-1(2H)-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: LINC901538
1092348-30-5 / 7-chloro-5-methyl-3,4-dihydro-2H-naphthalen-1-one
7-Chloro-5-methyl-3,4-dihydronaphthalen-1(2H)-one | 7-Chloro-5-methyl-2,3,4-trihydronaphthalen-1-one | MFCD11518687
Basic Information
CAS
1092348-30-5
Multi CAS
No
Molecular Formula
C11H11ClO
Molecular Weight
194.660000
Exact Mass
194.049843
SMILES
CC1=CC(=CC2=C1CCCC2=O)Cl
InChI
InChI=1S/C11H11ClO/c1-7-5-8(12)6-10-9(7)3-2-4-11(10)13/h5-6H,2-4H2,1H3
InChIKey
FUZSBMSGEASFEQ-UHFFFAOYSA-N
Synonyms
7-Chloro-5-methyl-3,4-dihydronaphthalen-1(2H)-one
7-Chloro-5-methyl-2,3,4-trihydronaphthalen-1-one
MFCD11518687
7-chloro-5-methyl-3,4-dihydro-2H-naphthalen-1-one
7-chloro-5-methyl-1,2,3,4-tetrahydronaphthalen-1-one
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
1
Molar refractivity
53.46
TPSA
17.07
LogP / Solubility
WLOGP
3.17
MLOGP
2.79
XLogP3
3
Consensus LogP
2.99
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-1.66
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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