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CAS 20175-84-2 isodiospyrin molecular structure lightbox
CAS RN: 20175-84-2

isodiospyrin

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  • Product code: starshine_CAS20175-84-2
  • Purity/Analytical Methods: >99.0%
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20175-84-2 / 5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione

Standard CAS: 20175-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20175-84-2
Multi CAS
No
Molecular Formula
C22H14O6
Molecular Weight
374.300000
Exact Mass
374.079038
SMILES
CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O
InChI
InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
InChIKey
OEEOHKZVBKYMBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
100.28
TPSA
108.74

LogP / Solubility

WLOGP
3.25
MLOGP
2.88
XLogP3
3.7
Consensus LogP
3.28
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-2.69

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
3

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