CAS RN: 14651-91-3
5,10,15,20-tetra (4-pyridyl) Porphyrin iron
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS14651-91-3
- Purity/Analytical Methods: >99.0%
14651-91-3 / iron(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide
Basic Information
CAS
14651-91-3
Multi CAS
No
Molecular Formula
C40H24FeN8
Molecular Weight
672.500000
Exact Mass
672.147328
SMILES
C1=CC2=C(C3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C1[N-]2)C6=CC=NC=C6)C7=CC=NC=C7)C8=CC=NC=C8)C=C3)C9=CC=NC=C9.[Fe+2]
InChI
InChI=1S/C40H24N8.Fe/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;/h1-24H;/q-2;+2
InChIKey
DUVWLFDRXHMGJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
189.72
TPSA
105.54
LogP / Solubility
WLOGP
8.16
MLOGP
7.24
XLogP3
8.16
Consensus LogP
7.85
Log S (ESOL)
-9.55
Class (ESOL)
Insoluble
Log S (Ali)
-10.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.03
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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