(1,10-Phenanthroline)(trifluoromethyl)copper(I)

Introduction

CAS No. :	1300746-79-5	MDL No. :	MFCD19690901
Formula :	C13H8CuF3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	312.76	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.08
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.06
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0188 mg/ml ; 0.0000602 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.22
Solubility :	0.19 mg/ml ; 0.000608 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00311 mg/ml ; 0.00000995 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312-H315-H319	Packing Group:	N/A
GHS Pictogram:

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