1,4-Dibromobutane

Introduction

CAS No. :	110-52-1	MDL No. :	MFCD00000261
Formula :	C4H8Br2	Boiling Point :	-
Linear Structure Formula :	(CH2CH2Br)2	InChI Key :	ULTHEAFYOOPTTB-UHFFFAOYSA-N
M.W :	215.91	Pubchem ID :	8056
Synonyms :		Chemical Name :	1,4-Dibromobutane

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.08
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.637 mg/ml ; 0.00295 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.7 mg/ml ; 0.00787 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.133 mg/ml ; 0.000617 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2922
Hazard Statements:	H301-H315-H318-H335-H412	Packing Group:	Ⅲ
GHS Pictogram:

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