CAS RN: 2798-20-1
Gardenin B
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS2798-20-1
- Purity/Analytical Methods: >99.0%
2798-20-1 / 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
Basic Information
CAS
2798-20-1
Multi CAS
No
Molecular Formula
C19H18O7
Molecular Weight
358.300000
Exact Mass
358.105253
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O
InChI
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3
InChIKey
LXEVSYZNYDZSOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
95.79
TPSA
87.36
LogP / Solubility
WLOGP
3.2
MLOGP
2.84
XLogP3
3.3
Consensus LogP
3.11
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
