CAS RN: 228718-48-7
N,N-bis(4-chlorophenyl)-2,4-dimethylaniline
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS228718-48-7
- Purity/Analytical Methods: >99.0%
228718-48-7 / N,N-bis(4-chlorophenyl)-2,4-dimethylaniline
Basic Information
CAS
228718-48-7
Multi CAS
No
Molecular Formula
C20H17Cl2N
Molecular Weight
342.300000
Exact Mass
341.073805
SMILES
CC1=CC(=C(C=C1)N(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C20H17Cl2N/c1-14-3-12-20(15(2)13-14)23(18-8-4-16(21)5-9-18)19-10-6-17(22)7-11-19/h3-13H,1-2H3
InChIKey
MICWWOQZKMVFMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
100.62
TPSA
3.24
LogP / Solubility
WLOGP
7.08
MLOGP
6.25
XLogP3
7.1
Consensus LogP
6.81
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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