CAS RN: 2345-17-7
irisolidone
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2345-17-7
- Purity/Analytical Methods: >99.0%
2345-17-7 / 5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
Basic Information
CAS
2345-17-7
Multi CAS
No
Molecular Formula
C17H14O6
Molecular Weight
314.290000
Exact Mass
314.079038
SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
InChI
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3
InChIKey
VOOFPOMXNLNEOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.35
TPSA
89.13
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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