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CAS 663212-40-6 2-[[4-Ethyl-5-(2-furanyl)-4H-1,2,4-triazol-3-yl]thio]-1-(10H-phenothiazin-10-yl)-ethanone molecular structure lightbox
CAS RN: 663212-40-6

2-[[4-Ethyl-5-(2-furanyl)-4H-1,2,4-triazol-3-yl]thio]-1-(10H-phenothiazin-10-yl)-ethanone

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  • Product code: starshine_CAS663212-40-6
  • Purity/Analytical Methods: >99.0%
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663212-40-6 / 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

Standard CAS: 663212-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
663212-40-6
Multi CAS
No
Molecular Formula
C22H18N4O2S2
Molecular Weight
434.500000
Exact Mass
434.087118
InChI
InChI=1S/C22H18N4O2S2/c1-2-25-21(17-10-7-13-28-17)23-24-22(25)29-14-20(27)26-15-8-3-5-11-18(15)30-19-12-6-4-9-16(19)26/h3-13H,2,14H2,1H3
InChIKey
ASZRHXKUEMHBKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
22
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
118.27
TPSA
64.16

LogP / Solubility

WLOGP
5.48
MLOGP
4.85
XLogP3
4.1
Consensus LogP
4.81
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-7.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
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
Yes
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

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

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