CAS RN: 24804-00-0
(octaethylporphyrinato)palladium(II)
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- Product code: starshine_CAS24804-00-0
- Purity/Analytical Methods: >99.0%
24804-00-0 / 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;palladium(2+)
Basic Information
CAS
24804-00-0
Multi CAS
No
Molecular Formula
C36H44N4Pd
Molecular Weight
639.200000
Exact Mass
638.260080
SMILES
CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)C(=C3CC)CC)CC.[Pd+2]
InChI
InChI=1S/C36H44N4.Pd/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2
InChIKey
FVPOYVGWFFRIHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
20
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
171.24
TPSA
53.98
LogP / Solubility
WLOGP
9.28
MLOGP
8.22
XLogP3
9.28
Consensus LogP
8.93
Log S (ESOL)
-9.48
Class (ESOL)
Insoluble
Log S (Ali)
-11.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.03
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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