CAS RN: 93078-83-2
8-O-Demethyl-7-O-methyl-3,9-dihydropunctatin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS93078-83-2
- Purity/Analytical Methods: >99.0%
93078-83-2 / 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one
Basic Information
CAS
93078-83-2
Multi CAS
No
Molecular Formula
C17H16O6
Molecular Weight
316.300000
Exact Mass
316.094688
InChI
InChI=1S/C17H16O6/c1-22-13-7-12(19)14-15(20)10(8-23-17(14)16(13)21)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3
InChIKey
QALFGMCBICJHPI-UHFFFAOYSA-N
Physical Properties
Melting Point
172 - 174 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.45
TPSA
96.22
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.8
Consensus LogP
2.35
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-3.05
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
3
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