CAS 180185-61-9 diethyl 4-((6R,8S)-8-methyl-9-oxo-5,6,8,9-tetrahydrothiepino[4,5:4,5]benzo[1,2-d][1,3]dioxole-6-carboxamido)benzylphosphonate molecular structure

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CAS RN: 180185-61-9

diethyl 4-((6R,8S)-8-methyl-9-oxo-5,6,8,9-tetrahydrothiepino[4,5:4,5]benzo[1,2-d][1,3]dioxole-6-carboxamido)benzylphosphonate

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Batchno.20251102	1mg / 5mg	Out of stock	15 business days	Inquiry

Product code: starshine_CAS180185-61-9
Purity/Analytical Methods: >99.0%

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180185-61-9 / (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

Standard CAS: 180185-61-9 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

180185-61-9

Multi CAS

Molecular Formula

C24H28NO7PS

Molecular Weight

505.500000

Exact Mass

505.132410

SMILES

CCOP(=O)(CC1=CC=C(C=C1)NC(=O)[C@H]2CC3=CC4=C(C=C3C(=O)[C@@H](S2)C)OCO4)OCC

InChI

InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27)/t15-,22+/m0/s1

InChIKey

WXACSCNLLDFZHE-OYHNWAKOSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.42

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

131.07

TPSA

100.16

LogP / Solubility

WLOGP

5.05

MLOGP

4.48

XLogP3

3.3

Consensus LogP

4.28

Log S (ESOL)

-5.89

Class (ESOL)

Slightly soluble

Log S (Ali)

-7.35

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-8.1

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.22

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.56

Brenk alerts

Leadlikeness

Synthetic Accessibility

diethyl 4-((6R,8S)-8-methyl-9-oxo-5,6,8,9-tetrahydrothiepino[4,5:4,5]benzo[1,2-d][1,3]dioxole-6-carboxamido)benzylphosphonate

Product Availability

180185-61-9 / (6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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