147-14-8 Copper(II) phthalocyanine

Introduction

CAS No. :	147-14-8	MDL No. :	MFCD00010719
Formula :	C32H16CuN8	Boiling Point :	No data available
Linear Structure Formula :	[((NCC6H4CN)4)Cu]	InChI Key :	-
M.W :	576.07	Pubchem ID :	-
Synonyms :
UV :	345, 631 nm (in CH2Cl2)
FL :	404 nm (film)	Materials Type :	Other OLED Materials

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	175.16
TPSA :	99.94 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-48.05
Log Po/w (XLOGP3) :	6.81
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	6.46
Log Po/w (SILICOS-IT) :	9.01
Consensus Log Po/w :	-4.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.24
Solubility :	0.00000329 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.72
Solubility :	0.00000111 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.85
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.03

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P273-P301+P312-P330-P501	UN#:
Hazard Statements:	H302-H413	Packing Group:
GHS Pictogram:

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