CAS RN: 13309-08-5
3PO
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS13309-08-5
- Purity/Analytical Methods: >99.0%
13309-08-5 / (E)-3-pyridin-3-yl-1-pyridin-4-ylprop-2-en-1-one
Basic Information
CAS
13309-08-5
Multi CAS
No
Molecular Formula
C13H10N2O
Molecular Weight
210.230000
Exact Mass
210.079313
SMILES
C1=CC(=CN=C1)/C=C/C(=O)C2=CC=NC=C2
InChI
InChI=1S/C13H10N2O/c16-13(12-5-8-14-9-6-12)4-3-11-2-1-7-15-10-11/h1-10H/b4-3+
InChIKey
UOWGYMNWMDNSTL-ONEGZZNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.84
TPSA
42.85
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
1.6
Consensus LogP
2.02
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS13313-45-6
- Purity/Analytical method: >99.0%
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