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CAS 62284-79-1 (-)-4-BROMOTETRAMISOLE OXALATE molecular structure lightbox
CAS RN: 62284-79-1

(-)-4-BROMOTETRAMISOLE OXALATE

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  • Product code: starshine_CAS62284-79-1
  • Purity/Analytical Methods: >99.0%
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62284-79-1 / 6-(4-bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole;oxalic acid

Standard CAS: 62284-79-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62284-79-1
Multi CAS
Yes
Molecular Formula
BC13H13O4Rn2S
Molecular Weight
373.220000
Exact Mass
371.977940
InChI
InChI=1S/C11H11BrN2S.C2H2O4/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10;3-1(4)2(5)6/h1-4,10H,5-7H2;(H,3,4)(H,5,6)/t10-;/m1./s1
InChIKey
ZULBIBHDIQCNIS-HNCPQSOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
83.62
TPSA
90.2

LogP / Solubility

WLOGP
2.06
MLOGP
1.84
XLogP3
2.06
Consensus LogP
1.99
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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