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CAS 8049-97-6 POLYDIHYDROXYINDOLE molecular structure lightbox
CAS RN: 8049-97-6

POLYDIHYDROXYINDOLE

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8049-97-6 / 6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone

Standard CAS: 8049-97-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
8049-97-6
Multi CAS
No
Molecular Formula
C18H10N2O4
Molecular Weight
318.300000
Exact Mass
318.064057
InChI
InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3
InChIKey
XUMBMVFBXHLACL-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.28
TPSA
99.86

LogP / Solubility

WLOGP
1.33
MLOGP
1.18
XLogP3
-1.2
Consensus LogP
0.44
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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