CAS RN: 60480-69-5
3-acetaMido-1,2,3,4-tetrahydrocarbazole
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS60480-69-5
- Purity/Analytical Methods: >99.0%
60480-69-5 / N-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)acetamide
Basic Information
CAS
60480-69-5
Multi CAS
No
Molecular Formula
C14H16N2O
Molecular Weight
228.290000
Exact Mass
228.126263
InChI
InChI=1S/C14H16N2O/c1-9(17)15-10-6-7-14-12(8-10)11-4-2-3-5-13(11)16-14/h2-5,10,16H,6-8H2,1H3,(H,15,17)
InChIKey
DNJBLXBGYRYOBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
67.93
TPSA
44.89
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
2.1
Consensus LogP
2.06
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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