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CAS 19428-14-9 Benproperine phosphate molecular structure lightbox
CAS RN: 19428-14-9

Benproperine phosphate

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  • Product code: starshine_CAS19428-14-9
  • Purity/Analytical Methods: >99.0%
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19428-14-9 / 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid

Standard CAS: 19428-14-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19428-14-9
Multi CAS
No
Molecular Formula
C21H30NO5P
Molecular Weight
407.400000
Exact Mass
407.186160
SMILES
CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O
InChI
InChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)
InChIKey
MCVUURBOSHQXMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
110.33
TPSA
90.23

LogP / Solubility

WLOGP
3.6
MLOGP
3.19
XLogP3
3.6
Consensus LogP
3.46
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
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
Yes
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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