2,2,2-Tribromoethanol

Introduction

CAS No. :	75-80-9	MDL No. :	MFCD00004671
Formula :	C2H3Br3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFDSDPIBEUFTMI-UHFFFAOYSA-N
M.W :	282.76	Pubchem ID :	6400
Synonyms :	2,2,2-Tribromoethanol;Narcolan;NSC 2189;Tribromoethanol	Chemical Name :	2,2,2-Tribromoethanol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.54
TPSA :	20.23 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.399 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.98 mg/ml ; 0.007 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.38 mg/ml ; 0.00489 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.34

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

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