(Perfluoro-1,4-phenylene)dimethanamine acetate

Introduction

CAS No. :	1841081-54-6	MDL No. :	MFCD29056876
Formula :	C10H12F4N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XORUDECOXQIJFE-UHFFFAOYSA-N
M.W :	268.21	Pubchem ID :	102594213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.12
TPSA :	89.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-2.45
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.07
Solubility :	226.0 mg/ml ; 0.843 mol/l
Class :	Very soluble
Log S (Ali) :	1.12
Solubility :	3500.0 mg/ml ; 13.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0654 mg/ml ; 0.000244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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