CAS RN: 21861-22-3
AKOS BBS-00001299
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS21861-22-3
- Purity/Analytical Methods: >99.0%
21861-22-3 / 6-hydroxy-7-methyl-1-benzofuran-3-one
Basic Information
CAS
21861-22-3
Multi CAS
No
Molecular Formula
C9H8O3
Molecular Weight
164.160000
Exact Mass
164.047344
SMILES
CC1=C(C=CC2=C1OCC2=O)O
InChI
InChI=1S/C9H8O3/c1-5-7(10)3-2-6-8(11)4-12-9(5)6/h2-3,10H,4H2,1H3
InChIKey
LXIBNARWIWVYBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.67
TPSA
46.53
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
1.5
Consensus LogP
1.3
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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