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CAS 794466-70-9 Vemakalant molecular structure lightbox
CAS RN: 794466-70-9

Vemakalant

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250507 10mg / 50mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: LINV856492
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794466-70-9 / (3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol

Standard CAS: 794466-70-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
794466-70-9
Multi CAS
Yes
Molecular Formula
C20H31NO4
Molecular Weight
349.500000
Exact Mass
349.225308
InChI
InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1
InChIKey
VBHQKCBVWWUUKN-KZNAEPCWSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.44
TPSA
51.16

LogP / Solubility

WLOGP
2.64
MLOGP
2.34
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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