CAS RN: 1043495-96-0
trace amine receptor 1
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1043495-96-0
- Purity/Analytical Methods: >99.0%
1043495-96-0 / (4S)-4-[(2S)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine
RO5256390 | TRACE AMINE RECEPTOR 1 | (S)-4-((S)-2-Phenyl-butyl)-4,5-dihydro-oxazol-2-ylamine
Basic Information
CAS
1043495-96-0
Multi CAS
Yes
Molecular Formula
C13H18N2O
Molecular Weight
218.290000
Exact Mass
218.141913
SMILES
CC[C@@H](C[C@H]1COC(=N1)N)C2=CC=CC=C2
InChI
InChI=1S/C13H18N2O/c1-2-10(11-6-4-3-5-7-11)8-12-9-16-13(14)15-12/h3-7,10,12H,2,8-9H2,1H3,(H2,14,15)/t10-,12-/m0/s1
InChIKey
IXDKFUBXESWHSL-JQWIXIFHSA-N
Synonyms
RO5256390
TRACE AMINE RECEPTOR 1
(S)-4-((S)-2-Phenyl-butyl)-4,5-dihydro-oxazol-2-ylamine
(4S)-4-[(2S)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine
(S)-4-((S)-2-Phenylbutyl)-4,5-dihydrooxazol-2-amine
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.45
TPSA
47.61
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1043567-32-3 (11bS)-2,6-Di-9-phenanthrenyl-4-hydroxy-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1043567-32-3.gif)
