CAS RN: 13364-94-8
Exoticin
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS13364-94-8
- Purity/Analytical Methods: >99.0%
13364-94-8 / 3,5,6,7,8-pentamethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Basic Information
CAS
13364-94-8
Multi CAS
No
Molecular Formula
C23H26O10
Molecular Weight
462.400000
Exact Mass
462.152597
SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
InChI
InChI=1S/C23H26O10/c1-25-12-9-11(10-13(26-2)17(12)27-3)16-20(29-5)15(24)14-18(28-4)21(30-6)23(32-8)22(31-7)19(14)33-16/h9-10H,1-8H3
InChIKey
XOMNGQLSQXRGSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
10
Molar refractivity
120.34
TPSA
104.05
LogP / Solubility
WLOGP
3.53
MLOGP
3.14
XLogP3
3.2
Consensus LogP
3.29
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.67
Class (SILICOS-IT)
Insoluble
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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