1-(Prop-2-yn-1-yl)pyrrolidine hydrochloride

Introduction

CAS No. :	89775-13-3	MDL No. :	MFCD03596892
Formula :	C7H12ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WSIVWIVCDCGFAY-UHFFFAOYSA-N
M.W :	145.63	Pubchem ID :	71757162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.59
TPSA :	3.24 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	2.72 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	6.47 mg/ml ; 0.0444 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	26.0 mg/ml ; 0.179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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