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CAS 104054-27-5 Atipamezole molecular structure lightbox
CAS RN: 104054-27-5

Atipamezole

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6 package records5 with current stock2 grade groups
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Batchno.20250905 100mg In stock Inquiry
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  • Product code: LINA837199
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104054-27-5 / 5-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole

Atipamezole | Antisedan | MPV-1248

Standard CAS: 104054-27-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104054-27-5
Multi CAS
Yes
Molecular Formula
C14H16N2
Molecular Weight
212.290000
Exact Mass
212.131349
SMILES
CCC1(CC2=CC=CC=C2C1)C3=CN=CN3
InChI
InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)
InChIKey
HSWPZIDYAHLZDD-UHFFFAOYSA-N
Synonyms
Atipamezole Antisedan MPV-1248 MPV 1248 Atipamezol

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.41
TPSA
28.68

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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