4-Butylpiperidine hydrochloride

Introduction

CAS No. :	372195-85-2	MDL No. :	MFCD09025421
Formula :	C9H20ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJZNWESBJXCGSK-UHFFFAOYSA-N
M.W :	177.72	Pubchem ID :	22989546
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 :	1.0
Molar Refractivity :	56.94
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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.2 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0652 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.385 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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