1,2,3,6-Tetrahydropyridine hydrochloride

Introduction

CAS No. :	18513-79-6	MDL No. :	MFCD00216642
Formula :	C5H10ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AFCYWWIZGOUXCF-UHFFFAOYSA-N
M.W :	119.59	Pubchem ID :	16212870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.24
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	4.83 mg/ml ; 0.0403 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	8.61 mg/ml ; 0.072 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	21.8 mg/ml ; 0.182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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

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