CAS 10190-99-5 ARISTOLOCHIC ACID SODIUM SALT molecular structure

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CAS RN: 10190-99-5

ARISTOLOCHIC ACID SODIUM SALT

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Batchno.20250506	100mg	In stock	Inquiry
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Product code: starshine_CAS10190-99-5
Purity/Analytical Methods: >99.0%

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10190-99-5 / sodium 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate

Sodium aristolochate | Sodium aristolochate-I | KTM3D3H78E

Standard CAS: 10190-99-5 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10190-99-5

Multi CAS

Yes

Molecular Formula

C17H10NNaO7

Molecular Weight

363.250000

Exact Mass

363.035496

SMILES

COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+]

InChI

InChI=1S/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1

InChIKey

BQVOPWJSBBMGBR-UHFFFAOYSA-M

Synonyms

Sodium aristolochate Sodium aristolochate-I KTM3D3H78E Aristolochic acid, sodium salt DTXSID3020099

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.12

Rotatable bonds

H-bond acceptors

Molar refractivity

85.11

TPSA

110.96

LogP / Solubility

WLOGP

-0.99

MLOGP

-0.86

XLogP3

-0.99

Consensus LogP

-0.95

Log S (ESOL)

-1.67

Class (ESOL)

Soluble

Log S (Ali)

-1.82

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.56

Class (SILICOS-IT)

Soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-5.64

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Acute Toxic Health Hazard

Signal

Danger

GHS Hazard Statements

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]

Precautionary Statement Codes

P203, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P361+P364, P403+P233, P405, and P501