115007-14-2 1-(Chloro(pyrrolidin-1-yl)methylene)pyrrolidin-1-ium tetrafluoroborate

Introduction

CAS No. :	115007-14-2	MDL No. :	MFCD00191334
Formula :	C9H16BClF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NRROZYAIGHAMHH-UHFFFAOYSA-N
M.W :	274.49	Pubchem ID :	2736654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.01
TPSA :	6.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0404 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.075 mg/ml ; 0.000273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.95 mg/ml ; 0.0071 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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