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CAS 428478-94-8 1-{5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-(4-methylphenyl)urea molecular structure lightbox
CAS RN: 428478-94-8

1-{5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-(4-methylphenyl)urea

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  • Product code: starshine_CAS428478-94-8
  • Purity/Analytical Methods: >99.0%
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428478-94-8 / 1-[5-[(2,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea

Standard CAS: 428478-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
428478-94-8
Multi CAS
No
Molecular Formula
C19H20N4O2S
Molecular Weight
368.500000
Exact Mass
368.130697
InChI
InChI=1S/C19H20N4O2S/c1-12-4-7-15(8-5-12)20-18(24)21-19-23-22-17(26-19)11-25-16-9-6-13(2)10-14(16)3/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKey
QUSAMXSWOZSTRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
103.98
TPSA
76.14

LogP / Solubility

WLOGP
4.69
MLOGP
4.14
XLogP3
3.9
Consensus LogP
4.24
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.54
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)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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