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CAS 118384-75-1 N-ME-HIS-OME HCL molecular structure lightbox
CAS RN: 118384-75-1

N-ME-HIS-OME HCL

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Batchno.20250227 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS118384-75-1
  • Purity/Analytical Methods: >99.0%
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118384-75-1 / methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;hydrochloride

N-Me-His-Ome HCl | N-Me-His-OMe hydrochloride | MFCD00672362

Standard CAS: 118384-75-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118384-75-1
Multi CAS
Yes
Molecular Formula
C8H14ClN3O2
Molecular Weight
219.670000
Exact Mass
219.077454
SMILES
CN[C@@H](CC1=CN=CN1)C(=O)OC.Cl
InChI
InChI=1S/C8H13N3O2.ClH/c1-9-7(8(12)13-2)3-6-4-10-5-11-6;/h4-5,7,9H,3H2,1-2H3,(H,10,11);1H/t7-;/m0./s1
InChIKey
WMEMVRNBUHETIW-FJXQXJEOSA-N
Synonyms
N-Me-His-Ome HCl N-Me-His-OMe hydrochloride MFCD00672362 methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;hydrochloride N-Me-His-OMe . HCl

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.4
TPSA
67.01

LogP / Solubility

WLOGP
0.13
MLOGP
0.12
XLogP3
0.13
Consensus LogP
0.13
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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