3-Bromo-1,1-dimethoxypropane

Introduction

CAS No. :	36255-44-4	MDL No. :	MFCD00013245
Formula :	C5H11BrO2	Boiling Point :	-
Linear Structure Formula :	BrCH2CH2CH(OCH3)2	InChI Key :	ODZZAIFAQLODKN-UHFFFAOYSA-N
M.W :	183.04	Pubchem ID :	118932
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	36.19
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.16 mg/ml ; 0.0336 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	11.7 mg/ml ; 0.0639 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.61 mg/ml ; 0.0143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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