CAS RN: 1539-39-5
Gapicomine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1539-39-5
- Purity/Analytical Methods: >99.0%
1539-39-5 / 1-pyridin-4-yl-N-(pyridin-4-ylmethyl)methanamine
Basic Information
CAS
1539-39-5
Multi CAS
No
Molecular Formula
C12H13N3
Molecular Weight
199.250000
Exact Mass
199.110947
SMILES
C1=CN=CC=C1CNCC2=CC=NC=C2
InChI
InChI=1S/C12H13N3/c1-5-13-6-2-11(1)9-15-10-12-3-7-14-8-4-12/h1-8,15H,9-10H2
InChIKey
AUQQZPGNRKTPSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.02
TPSA
37.81
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
0.6
Consensus LogP
1.31
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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