CAS RN: 22172-17-4
5-18-05-00186 (Beilstein Handbook Reference)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS22172-17-4
- Purity/Analytical Methods: >99.0%
22172-17-4 / 1,8-dihydroxy-2,6-dimethoxyxanthen-9-one
Basic Information
CAS
22172-17-4
Multi CAS
No
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
SMILES
COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O
InChI
InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
InChIKey
PUECEVJMPDNNHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
76.42
TPSA
89.13
LogP / Solubility
WLOGP
2.37
MLOGP
2.1
XLogP3
2.7
Consensus LogP
2.39
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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