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CAS 1592-43-4 1,3,3-Trimethylindolino-β-naphthopyrylospiran molecular structure lightbox
CAS RN: 1592-43-4

1,3,3-Trimethylindolino-β-naphthopyrylospiran

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4 package records0 with current stock1 grade group
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Batchno.20250106 1g Out of stock Inquiry
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  • Product code: ICTT0423
  • Purity/Analytical Methods: >98.0%(T)
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1592-43-4 / 1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]

Standard CAS: 1592-43-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1592-43-4
Multi CAS
No
Molecular Formula
C23H21NO
Molecular Weight
327.400000
Exact Mass
327.162314
SMILES
CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C=CC5=CC=CC=C54)C)C
InChI
InChI=1S/C23H21NO/c1-22(2)19-10-6-7-11-20(19)24(3)23(22)15-14-18-17-9-5-4-8-16(17)12-13-21(18)25-23/h4-15H,1-3H3
InChIKey
DTQKEQFXLWFVCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
104.21
TPSA
12.47

LogP / Solubility

WLOGP
5.37
MLOGP
4.74
XLogP3
6.2
Consensus LogP
5.44
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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