1-Bromoheptane

Introduction

CAS No. :	629-04-9	MDL No. :	MFCD00000273
Formula :	C7H15Br	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)6Br	InChI Key :	LSXKDWGTSHCFPP-UHFFFAOYSA-N
M.W :	179.10	Pubchem ID :	12369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.63
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) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0769 mg/ml ; 0.000429 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.015 mg/ml ; 0.000084 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0509 mg/ml ; 0.000284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.26

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280	UN#:	1993
Hazard Statements:	H225-H411	Packing Group:	Ⅲ
GHS Pictogram:

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