Meso-5,10,15,20-Tetraphenyl-21H,23H-porphineironu-oxodimer

Introduction

CAS No. :	12582-61-5	MDL No. :	MFCD00058898
Formula :	C88H56Fe2N8O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JTFKJCUSDKAMIA-UHFFFAOYSA-N
M.W :	1353.13	Pubchem ID :	11981848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	99
Num. arom. heavy atoms :	68
Fraction Csp3 :	0.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	404.17
TPSA :	78.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	0.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	21.01
Log Po/w (WLOGP) :	13.54
Log Po/w (MLOGP) :	5.77
Log Po/w (SILICOS-IT) :	13.19
Consensus Log Po/w :	10.7

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-21.31
Solubility :	6.57e-19 mg/ml ; 4.85e-22 mol/l
Class :	Insoluble
Log S (Ali) :	-23.0
Solubility :	1.35e-20 mg/ml ; 1e-23 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-26.85
Solubility :	1.91e-24 mg/ml ; 1.41e-27 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	10.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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