Benzyl 4-((chlorosulfonyl)methyl)piperidine-1-carboxylate

Introduction

CAS No. :	1211587-42-6	MDL No. :	MFCD18089412
Formula :	C14H18ClNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JOQRDARBUIIJCV-UHFFFAOYSA-N
M.W :	331.82	Pubchem ID :	50988934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.19
TPSA :	72.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.164 mg/ml ; 0.000494 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0678 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0415 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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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