5-Bromo-1-pentene

Introduction

CAS No. :	1119-51-3	MDL No. :	MFCD00000264
Formula :	C5H9Br	Boiling Point :	No data available
Linear Structure Formula :	BrCH2CH2CH2CHCH2	InChI Key :	LPNANKDXVBMDKE-UHFFFAOYSA-N
M.W :	149.03	Pubchem ID :	70704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.55
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.16 mg/ml ; 0.00777 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.2 mg/ml ; 0.00806 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.631 mg/ml ; 0.00424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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