1-Boc-4-(chloromethyl)piperidine

Introduction

CAS No. :	479057-79-9	MDL No. :	MFCD08689676
Formula :	C11H20ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CTSABEXZMPJSGO-UHFFFAOYSA-N
M.W :	233.74	Pubchem ID :	18526116
Synonyms :		Chemical Name :	1-Boc-4-(chloromethyl)piperidine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.2
TPSA :	29.54 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.631 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.452 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.17 mg/ml ; 0.00499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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