CAS RN: 501100-25-0
5-(4-Fluoro-phenyl)-4-iodo-1H-pyrazol-3-ylamine
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS501100-25-0
- Purity/Analytical Methods: >99.0%
501100-25-0 / 5-(4-fluorophenyl)-4-iodo-1H-pyrazol-3-amine
Basic Information
CAS
501100-25-0
Multi CAS
No
Molecular Formula
C9FH7In3
Molecular Weight
303.070000
Exact Mass
302.966870
InChI
InChI=1S/C9H7FIN3/c10-6-3-1-5(2-4-6)8-7(11)9(12)14-13-8/h1-4H,(H3,12,13,14)
InChIKey
KIXVASOFUIPZPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.11
TPSA
54.7
LogP / Solubility
WLOGP
2.4
MLOGP
2.13
XLogP3
2.3
Consensus LogP
2.28
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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