1-(2-Chloropropyl)piperidine

Introduction

CAS No. :	698-92-0	MDL No. :	MFCD19105113
Formula :	C8H16ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KFWCHHIRLGAWOS-UHFFFAOYSA-N
M.W :	161.67	Pubchem ID :	102469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.06
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.43 mg/ml ; 0.00887 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.39 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.44 mg/ml ; 0.00891 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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