341-58-2 2,2'-Bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine

Introduction

CAS No. :	341-58-2	MDL No. :	MFCD00190155
Formula :	C14H10F6N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVKGJHAQGWCWDI-UHFFFAOYSA-N
M.W :	320.23	Pubchem ID :	629349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.69
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	6.88
Log Po/w (MLOGP) :	4.23
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	4.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00968 mg/ml ; 0.0000302 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00579 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000361 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P362+P364-P501	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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