CAS RN: 957485-64-2
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS957485-64-2
- Purity/Analytical Methods: >99.0%
957485-64-2 / 4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide
Basic Information
CAS
957485-64-2
Multi CAS
No
Molecular Formula
C14H16CLN5O2S
Molecular Weight
353.800000
Exact Mass
353.071324
InChI
InChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)
InChIKey
PCHRYHSDDPPZBV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
94.27
TPSA
94.2
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
2.1
Consensus LogP
2.25
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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