1,3-Dibromo-2-methylpropane

Introduction

CAS No. :	28148-04-1	MDL No. :	MFCD18909351
Formula :	C4H8Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMGXHVWYXQYMNN-UHFFFAOYSA-N
M.W :	215.91	Pubchem ID :	141399
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.487 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.4 mg/ml ; 0.0065 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.314 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P261	UN#:	N/A
Hazard Statements:	H319-H315-H302-H335	Packing Group:	N/A
GHS Pictogram:

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