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CAS 1012042-02-2 (S)-BnCH2-PyBox, (S,S)-2,6-Bis(4-benzylmethyl-2-oxazolin-2-yl)pyridine molecular structure lightbox
CAS RN: 1012042-02-2

(S)-BnCH2-PyBox, (S,S)-2,6-Bis(4-benzylmethyl-2-oxazolin-2-yl)pyridine

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  • Product code: starshine_CAS1012042-02-2
  • Purity/Analytical Methods: >99.0%
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1012042-02-2 / (4S)-4-(2-phenylethyl)-2-[6-[(4S)-4-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole

2,6-Bis((S)-4,5-dihydro-4-phenethyloxazol-2-yl)pyridine | Pyridine, 2,6-bis[(4S)-4,5-dihydro-4-(2-phenylethyl)-2-oxazolyl]- | (4S)-4-(2-phenylethyl)-2-[6-[(4S)-4-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole

Standard CAS: 1012042-02-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1012042-02-2
Multi CAS
Yes
Molecular Formula
C27H27N3O2
Molecular Weight
425.500000
Exact Mass
425.210327
SMILES
C1[C@@H](N=C(O1)C2=NC(=CC=C2)C3=N[C@H](CO3)CCC4=CC=CC=C4)CCC5=CC=CC=C5
InChI
InChI=1S/C27H27N3O2/c1-3-8-20(9-4-1)14-16-22-18-31-26(28-22)24-12-7-13-25(30-24)27-29-23(19-32-27)17-15-21-10-5-2-6-11-21/h1-13,22-23H,14-19H2/t22-,23-/m0/s1
InChIKey
IYRZZMJRGHERQU-GOTSBHOMSA-N
Synonyms
2,6-Bis((S)-4,5-dihydro-4-phenethyloxazol-2-yl)pyridine Pyridine, 2,6-bis[(4S)-4,5-dihydro-4-(2-phenylethyl)-2-oxazolyl]- (4S)-4-(2-phenylethyl)-2-[6-[(4S)-4-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole 2,6-Bis[(4S)-4,5-dihydro-4-(2-phenylethyl)-2-oxazolyl]pyridine SCHEMBL22880600

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
126.32
TPSA
56.07

LogP / Solubility

WLOGP
4.64
MLOGP
4.11
XLogP3
5.3
Consensus LogP
4.68
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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