Diphenylammonium Trifluoromethanesulfonate

Introduction

CAS No. :	164411-06-7	MDL No. :	MFCD11042671
Formula :	C13H12F3NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGEGQAUINMTPGX-UHFFFAOYSA-N
M.W :	319.30	Pubchem ID :	11209371
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.06
TPSA :	82.19 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	-0.87
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0113 mg/ml ; 0.0000354 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00183 mg/ml ; 0.00000574 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00351 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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