CAS RN: 437-50-3
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS437-50-3
- Purity/Analytical Methods: >99.0%
437-50-3 / 1,7-dihydroxy-3-methoxyxanthen-9-one
Basic Information
CAS
437-50-3
Multi CAS
Yes
Molecular Formula
C14H10O5
Molecular Weight
258.230000
Exact Mass
258.052823
InChI
InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3
InChIKey
XOXYHGOIRWABTC-UHFFFAOYSA-N
Physical Properties
Melting Point
273 - 275 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.87
TPSA
79.9
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.8
Consensus LogP
2.42
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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