![CAS 641-38-3 3,7,9-TRIHYDROXY-1-METHYL-6H-DIBENZO[B,D]PYRAN-6-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/641-38-3.gif)
CAS RN: 641-38-3
3,7,9-TRIHYDROXY-1-METHYL-6H-DIBENZO[B,D]PYRAN-6-ONE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS641-38-3
- Purity/Analytical Methods: >99.0%
641-38-3 / 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one
Basic Information
CAS
641-38-3
Multi CAS
No
Molecular Formula
C14H10O5
Molecular Weight
258.230000
Exact Mass
258.052823
InChI
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
InChIKey
CEBXXEKPIIDJHL-UHFFFAOYSA-N
Physical Properties
Melting Point
350 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.07
H-bond acceptors
5
H-bond donors
3
Molar refractivity
69.72
TPSA
90.9
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.9
Consensus LogP
2.45
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.61
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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