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CAS 380416-14-8 BETAHISTINE METHANESULFONATE molecular structure lightbox
CAS RN: 380416-14-8

BETAHISTINE METHANESULFONATE

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Batchno.20250202 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS380416-14-8
  • Purity/Analytical Methods: >99.0%
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380416-14-8 / methanesulfonic acid;N-methyl-2-pyridin-2-ylethanamine

Standard CAS: 380416-14-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
380416-14-8
Multi CAS
Yes
Molecular Formula
C9H16N2O3S
Molecular Weight
232.300000
Exact Mass
232.088164
InChI
InChI=1S/C8H12N2.CH4O3S/c1-9-7-5-8-4-2-3-6-10-8;1-5(2,3)4/h2-4,6,9H,5,7H2,1H3;1H3,(H,2,3,4)
InChIKey
FUWLKZQYMWTFBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.34
TPSA
79.29

LogP / Solubility

WLOGP
0.35
MLOGP
0.31
XLogP3
0.35
Consensus LogP
0.34
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-3.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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