Benzyl 4-(chlorosulfonyl)piperidine-1-carboxylate

Introduction

CAS No. :	287953-54-2	MDL No. :	MFCD05664659
Formula :	C13H16ClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEGCWAOVTPVFBJ-UHFFFAOYSA-N
M.W :	317.79	Pubchem ID :	21931260
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.38
TPSA :	72.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.212 mg/ml ; 0.000666 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.102 mg/ml ; 0.000322 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0989 mg/ml ; 0.000311 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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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