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CAS RN: 1401966-69-5
GSK2879552
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7 package records6 with current stock3 grade groups
- Product code: starshine_CAS1401966-69-5
- Purity/Analytical Methods: >99.0%
1401966-69-5 / 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
Basic Information
CAS
1401966-69-5
Multi CAS
No
Molecular Formula
C23H28N2O2
Molecular Weight
364.500000
Exact Mass
364.215078
SMILES
C1CN(CCC1CN[C@@H]2C[C@H]2C3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
InChIKey
LRULVYSBRWUVGR-FCHUYYIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
106.99
TPSA
52.57
LogP / Solubility
WLOGP
3.74
MLOGP
3.31
XLogP3
1.3
Consensus LogP
2.78
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 1401987-20-9 Tert-Butyl 5-Oxo-7,8-Dihydroimidazo[1,5-C]Pyrimidine-6(5H)-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1401987-20-9(2).gif)
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