1-(3-Bromoprop-2-ynyl)piperidine

Introduction

CAS No. :	19977-51-6	MDL No. :	MFCD31567073
Formula :	C8H12BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPXFLXHWSHBHKU-UHFFFAOYSA-N
M.W :	202.09	Pubchem ID :	12266186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.3
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.716 mg/ml ; 0.00354 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	2.19 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.27 mg/ml ; 0.0112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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