Trifluoro(pyrrolidin-1-ium-1-ylmethyl)borate

Introduction

CAS No. :	1686150-29-7	MDL No. :	MFCD20134172
Formula :	C5H11BF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IYJIUAKWLMMDRX-UHFFFAOYSA-O
M.W :	152.95	Pubchem ID :	71311002
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.83
TPSA :	4.44 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-2.36
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.2 mg/ml ; 0.00785 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.42 mg/ml ; 0.00931 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.741 mg/ml ; 0.00484 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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