CAS RN: 129051-18-9
meso-Tetra (N-methyl-2-pyridyl) porphine tetrachloride
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS129051-18-9
- Purity/Analytical Methods: >99.0%
129051-18-9 / 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,23-dihydroporphyrin tetrachloride
Basic Information
CAS
129051-18-9
Multi CAS
No
Molecular Formula
C44H38Cl4N8
Molecular Weight
820.600000
Exact Mass
820.194404
SMILES
C[N+]1=CC=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7C)C8=CC=CC=[N+]8C)C=C4)C9=CC=CC=[N+]9C)N3.[Cl-].[Cl-].[Cl-].[Cl-]
InChI
InChI=1S/C44H37N8.4ClH/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;;;;/h5-28H,1-4H3,(H,45,46,47,48);4*1H/q+3;;;;/p-3
InChIKey
OSIOZWNIFANUES-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
44
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
205.31
TPSA
72.88
LogP / Solubility
WLOGP
-5.36
MLOGP
-4.64
XLogP3
-5.36
Consensus LogP
-5.12
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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