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CAS 123973-71-7 Nicardipine Related CoMpound 4 molecular structure lightbox
CAS RN: 123973-71-7

Nicardipine Related CoMpound 4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250130 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS123973-71-7
  • Purity/Analytical Methods: >99.0%
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123973-71-7 / 5-[2-[benzyl(methyl)amino]ethoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

Standard CAS: 123973-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123973-71-7
Multi CAS
No
Molecular Formula
C25H27N3O6
Molecular Weight
465.500000
Exact Mass
465.189986
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C25H27N3O6/c1-16-21(24(29)30)23(19-10-7-11-20(14-19)28(32)33)22(17(2)26-16)25(31)34-13-12-27(3)15-18-8-5-4-6-9-18/h4-11,14,23,26H,12-13,15H2,1-3H3,(H,29,30)
InChIKey
XBADMAQQRVIREB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
125.74
TPSA
122.01

LogP / Solubility

WLOGP
3.59
MLOGP
3.19
XLogP3
1.2
Consensus LogP
2.66
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.74
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)
-3.01

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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