CAS RN: 98755-25-0
Isothymusin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS98755-25-0
- Purity/Analytical Methods: >99.0%
98755-25-0 / 5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Basic Information
CAS
98755-25-0
Multi CAS
Yes
Molecular Formula
C17H14O7
Molecular Weight
330.290000
Exact Mass
330.073953
InChI
InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3
InChIKey
IODGQWWTJYDCLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
86.02
TPSA
109.36
LogP / Solubility
WLOGP
2.59
MLOGP
2.3
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.89
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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