CAS RN: 1123169-19-6
1-(hydroxymethyl)cyclobutanecarboxamide(SALTDATA: FREE)
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1123169-19-6
- Purity/Analytical Methods: >99.0%
1123169-19-6 / 1-(hydroxymethyl)cyclobutane-1-carboxamide
1-(Hydroxymethyl)cyclobutanecarboxamide | 1-(hydroxymethyl)cyclobutane-1-carboxamide | MFCD12198434
Basic Information
CAS
1123169-19-6
Multi CAS
No
Molecular Formula
C6H11NO2
Molecular Weight
129.160000
Exact Mass
129.078979
SMILES
C1CC(C1)(CO)C(=O)N
InChI
InChI=1S/C6H11NO2/c7-5(9)6(4-8)2-1-3-6/h8H,1-4H2,(H2,7,9)
InChIKey
FDUFONMKKOFOQH-UHFFFAOYSA-N
Synonyms
1-(Hydroxymethyl)cyclobutanecarboxamide
1-(hydroxymethyl)cyclobutane-1-carboxamide
MFCD12198434
SCHEMBL1515582
DTXSID80653235
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
32.56
TPSA
63.32
LogP / Solubility
WLOGP
-0.37
MLOGP
-0.33
XLogP3
-0.7
Consensus LogP
-0.47
Log S (ESOL)
-0.28
Class (ESOL)
Very soluble
Log S (Ali)
-0.36
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
Class (SILICOS-IT)
Very 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)
-3.77
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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