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CAS 147776-06-5 L-161,982 molecular structure lightbox
CAS RN: 147776-06-5

L-161,982

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Batchno.20260512 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS147776-06-5
  • Purity/Analytical Methods: >99.0%
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147776-06-5 / N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-2-carboxamide

Standard CAS: 147776-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147776-06-5
Multi CAS
No
Molecular Formula
C32H29F3N4O4S2
Molecular Weight
654.700000
Exact Mass
654.158232
SMILES
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F
InChI
InChI=1S/C32H29F3N4O4S2/c1-3-4-13-28-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(28)20-22-14-16-23(17-15-22)24-9-5-8-12-27(24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40)
InChIKey
MMDNKTXNUZFVKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
28
Fraction Csp3
0.22
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
1
Molar refractivity
166.13
TPSA
103.06

LogP / Solubility

WLOGP
6.6
MLOGP
5.86
XLogP3
7.3
Consensus LogP
6.59
Log S (ESOL)
-7.86
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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