CAS 186390-48-7 CP 346086 Dihydrate molecular structure

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CAS RN: 186390-48-7

CP 346086 Dihydrate

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Product code: starshine_CAS186390-48-7
Purity/Analytical Methods: >99.0%

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186390-48-7 / N-[2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

Standard CAS: 186390-48-7 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

186390-48-7

Multi CAS

Molecular Formula

C26H22F3N5O

Molecular Weight

477.500000

Exact Mass

477.177645

SMILES

C1CN(CC2=C1C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)CC5=NC=NN5

InChI

InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)

InChIKey

WNDIAFXQKOHFLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.19

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

125.48

TPSA

73.91

LogP / Solubility

WLOGP

5.3

MLOGP

4.7

XLogP3

4.7

Consensus LogP

4.9

Log S (ESOL)

-6.3

Class (ESOL)

Insoluble

Log S (Ali)

-7.3

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-7.76

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)

-1.87

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

3.5

CP 346086 Dihydrate

Product Availability

186390-48-7 / N-[2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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