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CAS 196597-81-6 (S)-2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethylamine molecular structure lightbox
CAS RN: 196597-81-6

(S)-2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethylamine

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  • Product code: starshine_CAS196597-81-6
  • Purity/Analytical Methods: >99.0%
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196597-81-6 / 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethanamine

Standard CAS: 196597-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
196597-81-6
Multi CAS
No
Molecular Formula
C13H17NO
Molecular Weight
203.280000
Exact Mass
203.131014
SMILES
C1CC2=C([C@@H]1CCN)C3=C(C=C2)OCC3
InChI
InChI=1S/C13H17NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-4,10H,1-2,5-8,14H2/t10-/m0/s1
InChIKey
BFNUHWYOQCGTCA-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.37
TPSA
35.25

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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