CAS RN: 1027511-99-4
1-Acetyl-4-methylazepane-4-carboxylic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1027511-99-4
- Purity/Analytical Methods: >99.0%
1027511-99-4 / 1-acetyl-4-methylazepane-4-carboxylic acid
1-Acetyl-4-methylazepane-4-carboxylic acid | MFCD10687114 | 1-Acetyl-4-methylazepane-4-carboxylicacid
Basic Information
CAS
1027511-99-4
Multi CAS
No
Molecular Formula
C10H17NO3
Molecular Weight
199.250000
Exact Mass
199.120843
SMILES
CC(=O)N1CCCC(CC1)(C)C(=O)O
InChI
InChI=1S/C10H17NO3/c1-8(12)11-6-3-4-10(2,5-7-11)9(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKey
BNFMXWZYSBHTAE-UHFFFAOYSA-N
Synonyms
1-Acetyl-4-methylazepane-4-carboxylic acid
MFCD10687114
1-Acetyl-4-methylazepane-4-carboxylicacid
1-Acetyl-4-methyl-azepane-4-carboxylic acid
1H-Azepine-4-carboxylic acid, 1-acetylhexahydro-4-methyl-
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.85
TPSA
57.61
LogP / Solubility
WLOGP
1.11
MLOGP
0.98
XLogP3
0.5
Consensus LogP
0.86
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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