CAS RN: 5950-69-6
HYDRINDANTIN
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS5950-69-6
- Purity/Analytical Methods: >99.0%
5950-69-6 / 2,3,3-trihydroxy-2-(1,1,2-trihydroxy-3-oxoinden-2-yl)inden-1-one
Basic Information
CAS
5950-69-6
Multi CAS
Yes
Molecular Formula
C18H14O8
Molecular Weight
358.300000
Exact Mass
358.068867
InChI
InChI=1S/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H
InChIKey
QHVADKNWNMILPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
6
Molar refractivity
83.68
TPSA
155.52
LogP / Solubility
WLOGP
-1.48
MLOGP
-1.29
XLogP3
-2.1
Consensus LogP
-1.62
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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