4-Chloro-1-methylpiperidine

Introduction

CAS No. :	5570-77-4	MDL No. :	MFCD00044489
Formula :	C6H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYGXGCCFTPKWIH-UHFFFAOYSA-N
M.W :	133.62	Pubchem ID :	79342
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.45
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	2.03
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	3.71 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	11.1 mg/ml ; 0.0827 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	6.07 mg/ml ; 0.0454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P264-P273-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501	UN#:	2924
Hazard Statements:	H226-H314-H412	Packing Group:	Ⅲ
GHS Pictogram:

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