Piperidine-1-sulfonyl chloride

Introduction

CAS No. :	35856-62-3	MDL No. :	MFCD03250329
Formula :	C5H10ClNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QQJYAXDCMMXECR-UHFFFAOYSA-N
M.W :	183.66	Pubchem ID :	11298344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	44.61
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.3 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.71 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	13.1 mg/ml ; 0.0714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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