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CAS 1391737-01-1 VU 0463271 molecular structure lightbox
CAS RN: 1391737-01-1

VU 0463271

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Batchno.20250711 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1391737-01-1
  • Purity/Analytical Methods: >99.0%
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1391737-01-1 / N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide

Standard CAS: 1391737-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391737-01-1
Multi CAS
No
Molecular Formula
C19H18N4OS2
Molecular Weight
382.500000
Exact Mass
382.092204
SMILES
CC1=CSC(=N1)N(C2CC2)C(=O)CSC3=NN=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
InChIKey
DPONSKCACOZTGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
105.55
TPSA
58.98

LogP / Solubility

WLOGP
4.2
MLOGP
3.71
XLogP3
3.8
Consensus LogP
3.9
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
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)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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