1,7-Dibromoheptane

Introduction

CAS No. :	4549-31-9	MDL No. :	MFCD00000274
Formula :	C7H14Br2	Boiling Point :	-
Linear Structure Formula :	BrCH2CH2CH2CH2CH2CH2CH2Br	InChI Key :	LVWSZGCVEZRFBT-UHFFFAOYSA-N
M.W :	257.99	Pubchem ID :	78309
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 :	51.5
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.106 mg/ml ; 0.00041 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.1 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.00979 mg/ml ; 0.0000379 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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