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CAS 1332331-08-4 GSK2194069 molecular structure lightbox
CAS RN: 1332331-08-4

GSK2194069

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  • Product code: starshine_CAS1332331-08-4
  • Purity/Analytical Methods: >99.0%
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1332331-08-4 / 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

Standard CAS: 1332331-08-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1332331-08-4
Multi CAS
No
Molecular Formula
C25H24N4O3
Molecular Weight
428.500000
Exact Mass
428.184841
SMILES
C1CN(C[C@@H]1CC2=NNC(=O)N2C3=CC=C(C=C3)C4=CC5=C(C=C4)OC=C5)C(=O)C6CC6
InChI
InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
InChIKey
AQTPWCUIYUOEMG-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
120.51
TPSA
84.13

LogP / Solubility

WLOGP
3.77
MLOGP
3.35
XLogP3
3.2
Consensus LogP
3.44
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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