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CAS 108852-42-2 diperdipine molecular structure lightbox
CAS RN: 108852-42-2

diperdipine

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Batchno.20250620 1mg / 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS108852-42-2
  • Purity/Analytical Methods: >99.0%
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108852-42-2 / 3-O-ethyl 5-O-(2-piperidin-1-ylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Diperdipine | Epddnp | D01DZ0CP90

Standard CAS: 108852-42-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108852-42-2
Multi CAS
Yes
Molecular Formula
C24H31N3O6
Molecular Weight
457.500000
Exact Mass
457.221286
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCCCC3)C)C
InChI
InChI=1S/C24H31N3O6/c1-4-32-23(28)20-16(2)25-17(3)21(22(20)18-9-8-10-19(15-18)27(30)31)24(29)33-14-13-26-11-6-5-7-12-26/h8-10,15,22,25H,4-7,11-14H2,1-3H3
InChIKey
LBSRZVRITCRLIU-UHFFFAOYSA-N
Synonyms
Diperdipine Epddnp D01DZ0CP90 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl 2-(1-piperidinyl)ethyl ester Ethyl-2-(1-piperidino)ethyl-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
1
Molar refractivity
122.26
TPSA
111.01

LogP / Solubility

WLOGP
3.42
MLOGP
3.04
XLogP3
3.8
Consensus LogP
3.42
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08

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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