CAS RN: 139667-74-6

CGP 52432

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  • Product code: starshine_CAS139667-74-6
  • Purity/Analytical Methods: >99.0%
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139667-74-6 / 3-[(3,4-dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid

Standard CAS: 139667-74-6 Multi CAS: No

Basic Information

CAS
139667-74-6
Multi CAS
No
Molecular Formula
C15H24Cl2NO4P
Molecular Weight
384.200000
Exact Mass
383.082001
SMILES
CCOC(OCC)P(=O)(CCCNCC1=CC(=C(C=C1)Cl)Cl)O
InChI
InChI=1S/C15H24Cl2NO4P/c1-3-21-15(22-4-2)23(19,20)9-5-8-18-11-12-6-7-13(16)14(17)10-12/h6-7,10,15,18H,3-5,8-9,11H2,1-2H3,(H,19,20)
InChIKey
GJZVQXWEIYRHBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.52
TPSA
67.79

LogP / Solubility

WLOGP
4.1
MLOGP
3.63
Consensus LogP
2.58
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

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

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