CAS 142234-85-3 N-METHYL MESOPORPHYRIN IX molecular structure

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CAS RN: 142234-85-3

N-METHYL MESOPORPHYRIN IX

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Product code: starshine_CAS142234-85-3
Purity/Analytical Methods: >99.0%

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142234-85-3 / 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid

Standard CAS: 142234-85-3 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

142234-85-3

Multi CAS

Molecular Formula

C35H40N4O4

Molecular Weight

580.700000

Exact Mass

580.304956

SMILES

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5C)C=C1N2)C)CC)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C

InChI

InChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)

InChIKey

XODZICXILWCPBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.37

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

172.57

TPSA

121.1

LogP / Solubility

WLOGP

7.66

MLOGP

6.78

XLogP3

4.6

Consensus LogP

6.35

Log S (ESOL)

-8.08

Class (ESOL)

Insoluble

Log S (Ali)

-9.85

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-10.75

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-0.83

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.17

Leadlikeness

Synthetic Accessibility

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