2-Propylpiperidine hydrochloride

Introduction

CAS No. :	15991-59-0	MDL No. :	MFCD00050919
Formula :	C8H18ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	163.69	Pubchem ID :	-
Synonyms :	2-Propylpiperidine hydrochloride	Chemical Name :	2-Propylpiperidine hydrochloride

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 :	1.0
Molar Refractivity :	52.14
TPSA :	12.03 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.565 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.352 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.931 mg/ml ; 0.00569 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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