5-Bromovaleronitrile

Introduction

CAS No. :	5414-21-1	MDL No. :	MFCD00001976
Formula :	C5H8BrN	Boiling Point :	-
Linear Structure Formula :	Br(CH2)4NC	InChI Key :	NWWWGAKVHCSAEU-UHFFFAOYSA-N
M.W :	162.03	Pubchem ID :	79435
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.77
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	4.87 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.2 mg/ml ; 0.0321 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.606 mg/ml ; 0.00374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3276
Hazard Statements:	H302-H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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