1-Benzyl-3-(bromomethyl)piperidine

Introduction

CAS No. :	109859-83-8	MDL No. :	MFCD12025108
Formula :	C13H18BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXZVDKLLZCMUKD-UHFFFAOYSA-N
M.W :	268.19	Pubchem ID :	19075901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.82
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0594 mg/ml ; 0.000222 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.267 mg/ml ; 0.000995 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00751 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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