2-Propylpiperidin-4-one hydrochloride

Introduction

CAS No. :	1245645-90-2	MDL No. :	MFCD11110451
Formula :	C8H16ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQSWVDRREKYHJH-UHFFFAOYSA-N
M.W :	177.67	Pubchem ID :	71607263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.34
TPSA :	29.1 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.78 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.63 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.26 mg/ml ; 0.00711 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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