CAS RN: 609799-22-6
Tasimelteon
Product Availability
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4 package records0 with current stock1 grade group
- Product code: ICTT3813
- Purity/Analytical Methods: >98.0%(HPLC)
609799-22-6 / N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide
Basic Information
CAS
609799-22-6
Multi CAS
Yes
Molecular Formula
C15H19NO2
Molecular Weight
245.320000
Exact Mass
245.141579
InChI
InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1
InChIKey
PTOIAAWZLUQTIO-GXFFZTMASA-N
Physical Properties
Boiling Point
442.553°C
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.79
TPSA
38.33
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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