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CAS 1329054-41-2 11,12-Dihydro-12,12-dimethylindeno[2,1-a]carbazole molecular structure lightbox
CAS RN: 1329054-41-2

11,12-Dihydro-12,12-dimethylindeno[2,1-a]carbazole

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  • Product code: starshine_CAS1329054-41-2
  • Purity/Analytical Methods: >99.0%
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1329054-41-2 / 12,12-dimethyl-11H-indeno[2,1-a]carbazole

Standard CAS: 1329054-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1329054-41-2
Multi CAS
No
Molecular Formula
C21H17N
Molecular Weight
283.400000
Exact Mass
283.136100
SMILES
CC1(C2=CC=CC=C2C3=C1C4=C(C=C3)C5=CC=CC=C5N4)C
InChI
InChI=1S/C21H17N/c1-21(2)17-9-5-3-7-13(17)15-11-12-16-14-8-4-6-10-18(14)22-20(16)19(15)21/h3-12,22H,1-2H3
InChIKey
OYDSLVZYTZULNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
19
Fraction Csp3
0.14
H-bond donors
1
Molar refractivity
93.37
TPSA
15.79

LogP / Solubility

WLOGP
5.63
MLOGP
4.96
XLogP3
5.9
Consensus LogP
5.5
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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