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CAS 55449-49-5 ANISODAMINE HYDROBROMIDE molecular structure lightbox
CAS RN: 55449-49-5

ANISODAMINE HYDROBROMIDE

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  • Product code: starshine_CAS55449-49-5
  • Purity/Analytical Methods: >99.0%
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55449-49-5 / phenoxymethanamine;hydrobromide

Standard CAS: 55449-49-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55449-49-5
Multi CAS
Yes
Molecular Formula
BC7H10ORn
Molecular Weight
204.060000
Exact Mass
202.994580
InChI
InChI=1S/C17H23NO4.BrH/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11;/h2-6,12-16,19-20H,7-10H2,1H3;1H/t12-,13-,14+,15+,16-;/m0./s1
InChIKey
KMYQCELRVANQNG-YXGOVGSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.45
TPSA
35.25

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
1.56
Consensus LogP
1.5
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-2.86

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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