CAS 228113-66-4 HP-625) molecular structure

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CAS RN: 228113-66-4

HP-625)

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Product code: starshine_CAS228113-66-4
Purity/Analytical Methods: >99.0%

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228113-66-4 / (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol chloride

Standard CAS: 228113-66-4 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

228113-66-4

Multi CAS

Molecular Formula

C40H56ClN3O4S

Molecular Weight

710.400000

Exact Mass

709.368006

SMILES

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]

InChI

InChI=1S/C40H56N3O4S.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43;/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3;1H/q+1;/p-1/t38-,39-;/m1./s1

InChIKey

POMVPJBWDDJCMP-RUKDTIIFSA-M

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.55

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

194.38

TPSA

70.08

LogP / Solubility

WLOGP

3.63

MLOGP

3.25

XLogP3

3.63

Consensus LogP

3.5

Log S (ESOL)

-5.94

Class (ESOL)

Slightly soluble

Log S (Ali)

-8.01

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-8.85

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-4.48

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

HP-625)

Product Availability

228113-66-4 / (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol chloride

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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