CAS RN: 4316-54-5
3-METHYLTRIPHENYLAMINE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS4316-54-5
- Purity/Analytical Methods: >99.0%
4316-54-5 / 3-methyl-N,N-diphenylaniline
Basic Information
CAS
4316-54-5
Multi CAS
No
Molecular Formula
C19H17N
Molecular Weight
259.300000
Exact Mass
259.136100
InChI
InChI=1S/C19H17N/c1-16-9-8-14-19(15-16)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3
InChIKey
FHMZRXAOGIFMFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
85.86
TPSA
3.24
LogP / Solubility
WLOGP
5.46
MLOGP
4.82
XLogP3
5.9
Consensus LogP
5.39
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
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)
-0.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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