4-Methylpiperidine-1-sulfonyl chloride

Introduction

CAS No. :	41483-70-9	MDL No. :	MFCD08445024
Formula :	C6H12ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVVNPRFHZBOVAZ-UHFFFAOYSA-N
M.W :	197.68	Pubchem ID :	16228446
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.41
TPSA :	45.76 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.0 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.39 mg/ml ; 0.00705 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	9.75 mg/ml ; 0.0493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P403+P233-P405-P501	UN#:	2922
Hazard Statements:	H301-H311-H314-H331	Packing Group:	Ⅲ
GHS Pictogram:

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