CAS RN: 209394-27-4
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- Product code: starshine_CAS209394-27-4
- Purity/Analytical Methods: >99.0%
209394-27-4 / [(3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
Basic Information
CAS
209394-27-4
Multi CAS
No
Molecular Formula
C16H20N2O2
Molecular Weight
272.340000
Exact Mass
272.152478
SMILES
CCN(C)C(=O)OC1=CC2=C(CC[C@H]2NCC#C)C=C1
InChI
InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1
InChIKey
LHXOCOHMBFOVJS-OAHLLOKOSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.67
TPSA
41.57
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2
Consensus LogP
2.14
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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