[email protected]
CAS 116644-53-2 MIBEFRADIL DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 116644-53-2

MIBEFRADIL DIHYDROCHLORIDE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS116644-53-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

116644-53-2 / [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

Mibefradil | [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate | 27B90X776A

Standard CAS: 116644-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116644-53-2
Multi CAS
Yes
Molecular Formula
C29H38FN3O3
Molecular Weight
495.600000
Exact Mass
495.289720
SMILES
CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F
InChI
InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
InChIKey
HBNPJJILLOYFJU-VMPREFPWSA-N
Synonyms
Mibefradil [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate 27B90X776A Ro 405967 Ro 40 5967

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
1
Molar refractivity
139.53
TPSA
67.45

LogP / Solubility

WLOGP
5.27
MLOGP
4.67
XLogP3
5.8
Consensus LogP
5.25
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.58
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)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Customers Also Viewed

Get In Touch

Contact Us