CAS RN: 79236-56-9
N-METHYL PROTOPORPHYRIN IX
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251230 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS79236-56-9
- Purity/Analytical Methods: >99.0%
79236-56-9 / 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid
Basic Information
CAS
79236-56-9
Multi CAS
Yes
Molecular Formula
C35H36N4O4
Molecular Weight
576.700000
Exact Mass
576.273656
InChI
InChI=1S/C35H36N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h8-9,14-17,37H,1-2,10-13H2,3-7H3,(H,40,41)(H,42,43)
InChIKey
PWQMZDDLPYUOLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
20
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
173.99
TPSA
121.1
LogP / Solubility
WLOGP
7.82
MLOGP
6.93
XLogP3
4.6
Consensus LogP
6.45
Log S (ESOL)
-8.16
Class (ESOL)
Insoluble
Log S (Ali)
-9.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.69
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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