CAS 610798-31-7 Icotinib molecular structure

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CAS RN: 610798-31-7

Icotinib

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1 package records1 with current stock1 grade group

Grade In stock only

Batch No.	Package	Availability	Inquiry
Batchno.20251201	1ml	In stock	Inquiry

Product code: SSC-169847

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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

Pack sizes on record: 1g
Available purity: ≥95%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 610798-31-7
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	≥95%	0 Out of Stock	Shanghai	Inquiry

610798-31-7 / N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine

Standard CAS: 610798-31-7 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

610798-31-7

Multi CAS

Yes

Molecular Formula

C22H21N3O4

Molecular Weight

391.400000

Exact Mass

391.153206

InChI

InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)

InChIKey

QQLKULDARVNMAL-UHFFFAOYSA-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

109.83

TPSA

74.73

LogP / Solubility

WLOGP

3.16

MLOGP

2.8

XLogP3

3.1

Consensus LogP

3.02

Log S (ESOL)

-4.53

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.05

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.07

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)

-2.86

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

4.5

Icotinib

Product Availability

Historical Supply Reference

Reference Pack Sizes

610798-31-7 / N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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