CAS RN: 189264-45-7
Cleroindicin D
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS189264-45-7
- Purity/Analytical Methods: >99.0%
189264-45-7 / (3aR,4R,7aR)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
Basic Information
CAS
189264-45-7
Multi CAS
No
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
C1CO[C@H]2[C@@]1([C@@H](CC(=O)C2)O)O
InChI
InChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7-,8-/m1/s1
InChIKey
DDRIMXADTYBMJR-BWZBUEFSSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
H-bond acceptors
4
H-bond donors
2
Molar refractivity
39.55
TPSA
66.76
LogP / Solubility
WLOGP
-0.77
MLOGP
-0.68
XLogP3
-1.7
Consensus LogP
-1.05
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
-0.42
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.14
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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