1-Bromooctane

Introduction

CAS No. :	111-83-1	MDL No. :	MFCD00000276
Formula :	C8H17Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VMKOFRJSULQZRM-UHFFFAOYSA-N
M.W :	193.12	Pubchem ID :	8140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.44
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) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0366 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-4.63
Solubility :	0.00457 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0214 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

Signal Word:	Danger	Class:	9
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3082
Hazard Statements:	H227-H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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