CAS RN: 1616110-67-8
7-Benzofurancarboxylic acid, 5-amino-2,3-dihydro-, methyl ester
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1616110-67-8
- Purity/Analytical Methods: >99.0%
1616110-67-8 / methyl 5-amino-2,3-dihydro-1-benzofuran-7-carboxylate
Basic Information
CAS
1616110-67-8
Multi CAS
No
Molecular Formula
C10H11NO3
Molecular Weight
193.200000
Exact Mass
193.073893
SMILES
COC(=O)C1=CC(=CC2=C1OCC2)N
InChI
InChI=1S/C10H11NO3/c1-13-10(12)8-5-7(11)4-6-2-3-14-9(6)8/h4-5H,2-3,11H2,1H3
InChIKey
VHUHNEWQERKNBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.39
TPSA
61.55
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
1.1
Consensus LogP
0.99
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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