1,3-Dibromo-2,2-dimethoxypropane

Introduction

CAS No. :	22094-18-4	MDL No. :	MFCD00051792
Formula :	C5H10Br2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPAHOXOBYHMHDT-UHFFFAOYSA-N
M.W :	261.94	Pubchem ID :	2734196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.1
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	2.08 mg/ml ; 0.00793 mol/l
Class :	Soluble
Log S (Ali) :	-1.42
Solubility :	9.9 mg/ml ; 0.0378 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.521 mg/ml ; 0.00199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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