CAS 1807501-82-1 endo-BCN-PEG3-acid molecular structure

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CAS RN: 1807501-82-1

endo-BCN-PEG3-acid

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Product code: starshine_CAS1807501-82-1
Purity/Analytical Methods: >99.0%

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1807501-82-1 / 3-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 1807501-82-1 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1807501-82-1

Multi CAS

Molecular Formula

C20H31NO7

Molecular Weight

397.500000

Exact Mass

397.210052

SMILES

C1CC2C(C2COC(=O)NCCOCCOCCOCCC(=O)O)CCC#C1

InChI

InChI=1S/C20H31NO7/c22-19(23)7-9-25-11-13-27-14-12-26-10-8-21-20(24)28-15-18-16-5-3-1-2-4-6-17(16)18/h16-18H,3-15H2,(H,21,24)(H,22,23)

InChIKey

NRDCHHRLBMBFHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.8

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

100.77

TPSA

103.32

LogP / Solubility

WLOGP

1.68

MLOGP

1.5

XLogP3

1.4

Consensus LogP

1.53

Log S (ESOL)

-2.44

Class (ESOL)

Moderately soluble

Log S (Ali)

-4.03

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.32

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.95

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

3.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501