CAS RN: 189264-47-9
3,3a,7,7aα-Tetrahydro-3aα-hydroxy-2H-6-benzofuranone
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- Product code: starshine_CAS189264-47-9
- Purity/Analytical Methods: >99.0%
189264-47-9 / (3aR,7aR)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
Basic Information
CAS
189264-47-9
Multi CAS
No
Molecular Formula
C8H10O3
Molecular Weight
154.160000
Exact Mass
154.062994
SMILES
C1CO[C@H]2[C@@]1(C=CC(=O)C2)O
InChI
InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m1/s1
InChIKey
HSGPAWIMHOPPDA-SFYZADRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.62
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.07
TPSA
46.53
LogP / Solubility
WLOGP
0.04
MLOGP
0.03
XLogP3
-0.7
Consensus LogP
-0.21
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very 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)
-3.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS189280-13-5
- Purity/Analytical method: >99.0%
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