CAS RN: 2230282-02-5
2230282-02-5
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS2230282-02-5
- Purity/Analytical Methods: >99.0%
2230282-02-5 / 2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
Basic Information
CAS
2230282-02-5
Multi CAS
No
Molecular Formula
C22H28N6O2
Molecular Weight
408.500000
Exact Mass
408.227374
SMILES
CC(C)(CNC(=O)CC1=NC2=CN=C3C(=C2N1C4CCC(CC4)CC#N)C=CN3)O
InChI
InChI=1S/C22H28N6O2/c1-22(2,30)13-26-19(29)11-18-27-17-12-25-21-16(8-10-24-21)20(17)28(18)15-5-3-14(4-6-15)7-9-23/h8,10,12,14-15,30H,3-7,11,13H2,1-2H3,(H,24,25)(H,26,29)
InChIKey
NJKMSBSVJSQUBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
113.62
TPSA
119.62
LogP / Solubility
WLOGP
2.99
MLOGP
2.65
XLogP3
1.1
Consensus LogP
2.25
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09
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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