CAS RN: 2194563-84-1
Methyltetrazine-PEG4-NH-Boc
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS2194563-84-1
- Purity/Analytical Methods: >99.0%
2194563-84-1 / tert-butyl N-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
Basic Information
CAS
2194563-84-1
Multi CAS
No
Molecular Formula
C22H33N5O6
Molecular Weight
463.500000
Exact Mass
463.243084
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCNC(=O)OC(C)(C)C
InChI
InChI=1S/C22H33N5O6/c1-17-24-26-20(27-25-17)18-5-7-19(8-6-18)32-16-15-31-14-13-30-12-11-29-10-9-23-21(28)33-22(2,3)4/h5-8H,9-16H2,1-4H3,(H,23,28)
InChIKey
KFLIPLCSHYXBRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
14
H-bond acceptors
10
H-bond donors
1
Molar refractivity
119.98
TPSA
126.81
LogP / Solubility
WLOGP
2.2
MLOGP
1.96
XLogP3
0.9
Consensus LogP
1.69
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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