![CAS 553-08-2 HEXADECYL[2-([P-METHOXYBENZYL]-2-PYRIMIDINYLAMINO)ETHYL]DIMETHYL-AMMONIUM BROMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/553-08-2.gif)
CAS RN: 553-08-2
HEXADECYL[2-([P-METHOXYBENZYL]-2-PYRIMIDINYLAMINO)ETHYL]DIMETHYL-AMMONIUM BROMIDE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS553-08-2
- Purity/Analytical Methods: >99.0%
553-08-2 / hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium bromide
Basic Information
CAS
553-08-2
Multi CAS
Yes
Molecular Formula
BC32H55ORn4
Molecular Weight
591.700000
Exact Mass
590.355920
InChI
InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1
InChIKey
WBWDWFZTSDZAIG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.69
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
158.23
TPSA
38.25
LogP / Solubility
WLOGP
5.05
MLOGP
4.49
XLogP3
5.05
Consensus LogP
4.86
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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