CAS RN: 227318-71-0
EpetiriMod
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS227318-71-0
- Purity/Analytical Methods: >99.0%
227318-71-0 / 1-(2-methylpropyl)imidazo[4,5-c][1,5]naphthyridin-4-amine
Basic Information
CAS
227318-71-0
Multi CAS
No
Molecular Formula
C13H15N5
Molecular Weight
241.290000
Exact Mass
241.132746
SMILES
CC(C)CN1C=NC2=C1C3=C(C=CC=N3)N=C2N
InChI
InChI=1S/C13H15N5/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10/h3-5,7-8H,6H2,1-2H3,(H2,14,17)
InChIKey
UCPMSMNKGXUFCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.08
TPSA
69.62
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
1.6
Consensus LogP
1.93
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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