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CAS 1216413-74-9 NORVERAPAMIL-D6, HYDROCHLORIDE molecular structure lightbox
CAS RN: 1216413-74-9

NORVERAPAMIL-D6, HYDROCHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260605 1mg / 5mg / 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1216413-74-9
  • Purity/Analytical Methods: >99.0%
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1216413-74-9 / 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pentanenitrile;hydrochloride

Standard CAS: 1216413-74-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1216413-74-9
Multi CAS
No
Molecular Formula
C26H37ClN2O4
Molecular Weight
484.100000
Exact Mass
483.288123
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl
InChI
InChI=1S/C26H36N2O4.ClH/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5;/h8-11,16-17,19,28H,7,12-15H2,1-6H3;1H/i1D3,2D3,19D;
InChIKey
OEAFTRIDBHSJDC-GUZHUBCOSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
1
Molar refractivity
134.28
TPSA
72.74

LogP / Solubility

WLOGP
5.17
MLOGP
4.59
XLogP3
5.17
Consensus LogP
4.98
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
Class (SILICOS-IT)
Insoluble

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)
-1.96

Drug-likeness / Medicinal Chemistry

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

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