CAS RN: 505-86-2
Hexadecyltrimethylammonium Hydroxide (25% in Methanol)
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTH0083
505-86-2 / hexadecyl(trimethyl)azanium hydroxide
Basic Information
CAS
505-86-2
Multi CAS
Yes
Molecular Formula
C19H43NO
Molecular Weight
301.600000
Exact Mass
301.334465
InChI
InChI=1S/C19H42N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H2/q+1;/p-1
InChIKey
WJLUBOLDZCQZEV-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
15
H-bond acceptors
1
H-bond donors
1
Molar refractivity
95.15
TPSA
30
LogP / Solubility
WLOGP
6
MLOGP
5.29
XLogP3
6
Consensus LogP
5.76
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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