CAS 2757082-30-5 INDEX NAME NOT YET ASSIGNED molecular structure

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CAS RN: 2757082-30-5

INDEX NAME NOT YET ASSIGNED

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Product code: starshine_CAS2757082-30-5
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2757082-30-5 / (4R)-4-methyl-2-[2-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylpropan-2-yl]-4,5-dihydro-1,3-oxazole

Standard CAS: 2757082-30-5 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

2757082-30-5

Multi CAS

Molecular Formula

C17H22N2O2

Molecular Weight

286.370000

Exact Mass

286.168128

SMILES

C[C@@H]1COC(=N1)C(C)(CC2=CC=CC=C2)C3=N[C@@H](CO3)C

InChI

InChI=1S/C17H22N2O2/c1-12-10-20-15(18-12)17(3,16-19-13(2)11-21-16)9-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3/t12-,13-/m1/s1

InChIKey

UZMAENDEGAVAAG-CHWSQXEVSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.53

Rotatable bonds

H-bond acceptors

Molar refractivity

83.95

TPSA

43.18

LogP / Solubility

WLOGP

2.87

MLOGP

2.54

XLogP3

2.7

Consensus LogP

2.7

Log S (ESOL)

-3.37

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.98

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-4.38

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.43

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

Synthetic Accessibility

3.5