CAS RN: 185130-32-9
1,4,7,10-Tetraazacyclododecane, 1,4,7,10-tetrakis(2-pyridinylmethyl)-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS185130-32-9
- Purity/Analytical Methods: >99.0%
185130-32-9 / 1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
Basic Information
CAS
185130-32-9
Multi CAS
No
Molecular Formula
C32H40N8
Molecular Weight
536.700000
Exact Mass
536.337593
SMILES
C1CN(CCN(CCN(CCN1CC2=CC=CC=N2)CC3=CC=CC=N3)CC4=CC=CC=N4)CC5=CC=CC=N5
InChI
InChI=1S/C32H40N8/c1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31/h1-16H,17-28H2
InChIKey
NVFSHTYUVXEYKP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
158.06
TPSA
64.52
LogP / Solubility
WLOGP
3.59
MLOGP
3.2
XLogP3
2
Consensus LogP
2.93
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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