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CAS 70588-06-6 Chrysoobtusin molecular structure lightbox
CAS RN: 70588-06-6

Chrysoobtusin

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  • Product code: starshine_CAS70588-06-6
  • Purity/Analytical Methods: >99.0%
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70588-06-6 / 2-hydroxy-1,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione

Standard CAS: 70588-06-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
70588-06-6
Multi CAS
No
Molecular Formula
C19H18O7
Molecular Weight
358.300000
Exact Mass
358.105253
InChI
InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3
InChIKey
ZMDXTRSTKHTSCE-UHFFFAOYSA-N

Physical Properties

Melting Point
219 - 220 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
92.36
TPSA
91.29

LogP / Solubility

WLOGP
2.51
MLOGP
2.23
XLogP3
2.8
Consensus LogP
2.51
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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