5472-49-1 1-(3-Chloropropyl)piperidine hydrochloride

Introduction

CAS No. :	5472-49-1	MDL No. :	MFCD00012838
Formula :	C8H17Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBOBUDMMFXRNDO-UHFFFAOYSA-N
M.W :	198.13	Pubchem ID :	79624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	57.03
TPSA :	3.24 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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.421 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.513 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.746 mg/ml ; 0.00377 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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