2-(Piperidin-4-ylidene)acetic acid hydrochloride

Introduction

CAS No. :	84839-57-6	MDL No. :	MFCD11506216
Formula :	C7H12ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HRTQZNJQEGSCQK-UHFFFAOYSA-N
M.W :	177.63	Pubchem ID :	15565785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.63
TPSA :	49.33 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) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.74
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.22
Solubility :	295.0 mg/ml ; 1.66 mol/l
Class :	Highly soluble
Log S (Ali) :	1.22
Solubility :	2940.0 mg/ml ; 16.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	35.7 mg/ml ; 0.201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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