Chloroaluminum Phthalocyanine

Introduction

CAS No. :	14154-42-8	MDL No. :	MFCD00049386
Formula :	C32H16AlClN8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	574.96	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	186.7
TPSA :	87.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.16
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	7.04
Log Po/w (SILICOS-IT) :	8.2
Consensus Log Po/w :	4.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.39
Solubility :	0.00000234 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.81
Solubility :	0.000000892 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.54
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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