4-(4-Chlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride

Introduction

CAS No. :	51304-61-1	MDL No. :	MFCD00012753
Formula :	C11H13Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGDJUNABWNTULX-UHFFFAOYSA-N
M.W :	230.13	Pubchem ID :	2723612
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.53
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0326 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0523 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0143 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P281-P301+P310-P302+P352-P304+P340-P308+P313-P311-P312-P321-P322-P330-P361-P363-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H351	Packing Group:	Ⅲ
GHS Pictogram:

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