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CAS RN: 356559-13-2
SB-505124
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS356559-13-2
- Purity/Analytical Methods: >99.0%
356559-13-2 / 2-[4-(1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine;hydrochloride
Basic Information
CAS
356559-13-2
Multi CAS
Yes
Molecular Formula
C20H22CLN3O2
Molecular Weight
371.900000
Exact Mass
371.140055
InChI
InChI=1S/C20H21N3O2.ClH/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15;/h5-10H,11H2,1-4H3,(H,22,23);1H
InChIKey
BTUOOXPZOVNPMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
104.06
TPSA
60.03
LogP / Solubility
WLOGP
4.9
MLOGP
4.33
XLogP3
4.9
Consensus LogP
4.71
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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