CAS RN: 1915-98-6
2-HYDROXY-9H-9-XANTHENONE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1915-98-6
- Purity/Analytical Methods: >99.0%
1915-98-6 / 2-hydroxyxanthen-9-one
Basic Information
CAS
1915-98-6
Multi CAS
No
Molecular Formula
C13H8O3
Molecular Weight
212.200000
Exact Mass
212.047344
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)O
InChI
InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H
InChIKey
WSACHQJPCNOREV-UHFFFAOYSA-N
Physical Properties
Melting Point
241 - 241.5 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.65
TPSA
50.44
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
3.2
Consensus LogP
2.73
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 1919-15-9
- Product Code: starshine_CAS1919-15-9
- Purity/Analytical method: >99.0%
