2-Mesityl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate

Introduction

CAS No. :	862893-80-9	MDL No. :	MFCD28133590
Formula :	C14H18BF4N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RYBKLXMAEITDQU-UHFFFAOYSA-N
M.W :	315.12	Pubchem ID :	11551416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.9
TPSA :	21.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.000901 mg/ml ; 0.00000286 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000654 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0584 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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