CAS RN: 842972-67-2
1-(4-pyridinyl)-1H-pyrrole-2-carbaldehyde(SALTDATA: FREE)
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS842972-67-2
- Purity/Analytical Methods: >99.0%
842972-67-2 / 1-pyridin-4-ylpyrrole-2-carbaldehyde
Basic Information
CAS
842972-67-2
Multi CAS
No
Molecular Formula
C10H8N2O
Molecular Weight
172.180000
Exact Mass
172.063663
InChI
InChI=1S/C10H8N2O/c13-8-10-2-1-7-12(10)9-3-5-11-6-4-9/h1-8H
InChIKey
SHQQYLBZQFXVFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.95
TPSA
34.89
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1
Consensus LogP
1.39
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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