CAS RN: 1467047-25-1
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- Product code: starshine_CAS1467047-25-1
- Purity/Analytical Methods: >99.0%
1467047-25-1 / ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
Basic Information
CAS
1467047-25-1
Multi CAS
No
Molecular Formula
C22H28N2O2
Molecular Weight
352.500000
Exact Mass
352.215078
SMILES
CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)NCC3=CC=CC=C3
InChI
InChI=1S/C22H28N2O2/c1-2-26-22(25)18-13-14-20(24-19-11-7-4-8-12-19)21(15-18)23-16-17-9-5-3-6-10-17/h3,5-6,9-10,13-15,19,23-24H,2,4,7-8,11-12,16H2,1H3
InChIKey
VHQAJFNLPQULSV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
106.66
TPSA
50.36
LogP / Solubility
WLOGP
5.22
MLOGP
4.61
XLogP3
5.4
Consensus LogP
5.08
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1467057-57-3 tert-butyl 7-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1467057-57-3.gif)
