CAS RN: 88509-91-5
Dichotomitin, Analytical reference
Product Availability
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5 package records3 with current stock1 grade group
- Product code: LIND889810
88509-91-5 / 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Basic Information
CAS
88509-91-5
Multi CAS
Yes
Molecular Formula
C18H14O8
Molecular Weight
358.300000
Exact Mass
358.068867
InChI
InChI=1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3
InChIKey
PFFOGGCBLWTCPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
90.48
TPSA
107.59
LogP / Solubility
WLOGP
2.62
MLOGP
2.32
XLogP3
2.8
Consensus LogP
2.58
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
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
Yes
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
