4-Bromobutanenitrile

Introduction

CAS No. :	5332-06-9	MDL No. :	MFCD00001971
Formula :	C4H6BrN	Boiling Point :	-
Linear Structure Formula :	NCCH2CH2CH2Br	InChI Key :	CQPGDDAKTTWVDD-UHFFFAOYSA-N
M.W :	148.00	Pubchem ID :	21412
Synonyms :		Chemical Name :	4-Bromobutanenitrile

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.96
TPSA :	23.79 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	7.87 mg/ml ; 0.0531 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	11.2 mg/ml ; 0.0759 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.44 mg/ml ; 0.00973 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3276
Hazard Statements:	H301+H311+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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