CAS 1395347-24-6 ISA-2011B molecular structure

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CAS RN: 1395347-24-6

ISA-2011B

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Product code: starshine_CAS1395347-24-6
Purity/Analytical Methods: >99.0%

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1395347-24-6 / (2S,8S)-2-(5-chloro-1H-indol-3-yl)-6-methyl-13,15-dioxa-3,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),10,12(16)-triene-4,7-dione

Standard CAS: 1395347-24-6 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1395347-24-6

Multi CAS

Molecular Formula

C22H18ClN3O4

Molecular Weight

423.800000

Exact Mass

423.098584

SMILES

CN1CC(=O)N2[C@H](C1=O)CC3=CC4=C(C=C3[C@H]2C5=CNC6=C5C=C(C=C6)Cl)OCO4

InChI

InChI=1S/C22H18ClN3O4/c1-25-9-20(27)26-17(22(25)28)4-11-5-18-19(30-10-29-18)7-13(11)21(26)15-8-24-16-3-2-12(23)6-14(15)16/h2-3,5-8,17,21,24H,4,9-10H2,1H3/t17-,21-/m0/s1

InChIKey

FSEZESVJDPKRDS-UWJYYQICSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.27

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

109.69

TPSA

74.87

LogP / Solubility

WLOGP

2.86

MLOGP

2.55

XLogP3

2.9

Consensus LogP

2.77

Log S (ESOL)

-4.58

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.1

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.91

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-3.27

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

ISA-2011B

Product Availability

1395347-24-6 / (2S,8S)-2-(5-chloro-1H-indol-3-yl)-6-methyl-13,15-dioxa-3,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),10,12(16)-triene-4,7-dione

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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