1-(3-Chloropropyl)pyrrolidine

Introduction

CAS No. :	39743-20-9	MDL No. :	MFCD07787234
Formula :	C7H14ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SPRTXTPFQKHSBG-UHFFFAOYSA-N
M.W :	147.65	Pubchem ID :	11321028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.26
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.47 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	6.11 mg/ml ; 0.0414 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.08 mg/ml ; 0.00733 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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#:	1760
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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