CAS RN: 1380341-99-0
GAL-021
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1380341-99-0
- Purity/Analytical Methods: >99.0%
1380341-99-0 / 2-N-methoxy-2-N-methyl-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine
Basic Information
CAS
1380341-99-0
Multi CAS
No
Molecular Formula
C11H22N6O
Molecular Weight
254.330000
Exact Mass
254.185509
SMILES
CCCNC1=NC(=NC(=N1)N(C)OC)NCCC
InChI
InChI=1S/C11H22N6O/c1-5-7-12-9-14-10(13-8-6-2)16-11(15-9)17(3)18-4/h5-8H2,1-4H3,(H2,12,13,14,15,16)
InChIKey
FJNLCHNQVJVCPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
72.8
TPSA
75.2
LogP / Solubility
WLOGP
1.51
MLOGP
1.34
XLogP3
2.9
Consensus LogP
1.92
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
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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