CAS 2757082-00-9 INDEX NAME NOT YET ASSIGNED molecular structure

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CAS RN: 2757082-00-9

INDEX NAME NOT YET ASSIGNED

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Product code: starshine_CAS2757082-00-9
Purity/Analytical Methods: >99.0%

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2757082-00-9 / (4R)-4-benzyl-2-[2-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-dihydroinden-2-yl]-4,5-dihydro-1,3-oxazole

Standard CAS: 2757082-00-9 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

2757082-00-9

Multi CAS

Yes

Molecular Formula

C29H28N2O2

Molecular Weight

436.500000

Exact Mass

436.215078

InChI

InChI=1S/C29H28N2O2/c1-3-9-21(10-4-1)15-25-19-32-27(30-25)29(17-23-13-7-8-14-24(23)18-29)28-31-26(20-33-28)16-22-11-5-2-6-12-22/h1-14,25-26H,15-20H2/t25-,26-/m1/s1

InChIKey

UMTCVPCXPUJJIQ-CLJLJLNGSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.31

Rotatable bonds

H-bond acceptors

Molar refractivity

130.92

TPSA

43.18

LogP / Solubility

WLOGP

4.85

MLOGP

4.3

XLogP3

5.3

Consensus LogP

4.82

Log S (ESOL)

-5.61

Class (ESOL)

Slightly soluble

Log S (Ali)

-6.64

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-7.24

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-1.94

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility