CAS RN: 126716-36-7
Gancaonin I
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS126716-36-7
- Purity/Analytical Methods: >99.0%
126716-36-7 / 4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
Basic Information
CAS
126716-36-7
Multi CAS
No
Molecular Formula
C21H22O5
Molecular Weight
354.400000
Exact Mass
354.146724
SMILES
CC(=CCC1=C(C=C2C(=C1OC)C=C(O2)C3=C(C=C(C=C3)O)O)OC)C
InChI
InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3
InChIKey
DKVBYQAVNNRVNN-UHFFFAOYSA-N
Physical Properties
Melting Point
125 - 127 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
101.22
TPSA
72.06
LogP / Solubility
WLOGP
5.04
MLOGP
4.45
XLogP3
5.1
Consensus LogP
4.86
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 126724-95-6 (1R,8S)-1α-(3-Furanyl)-6,7,8,9-tetrahydro-8α-[(2,5-dihydro-2-oxofuran)-3-yl]naphtho[1,2-c]furan-3(1H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126724-95-6.gif)