1-Boc-4-Chlorosulfonylpiperidine

Introduction

CAS No. :	782501-25-1	MDL No. :	MFCD01861750
Formula :	C10H18ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJAHMDQRVLEOFG-UHFFFAOYSA-N
M.W :	283.77	Pubchem ID :	45789737
Synonyms :		Chemical Name :	1-Boc-4-Chlorosulfonylpiperidine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.35
TPSA :	72.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.922 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.309 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	4.39 mg/ml ; 0.0155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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