2-Bromoprop-2-en-1-ol

Introduction

CAS No. :	598-19-6	MDL No. :	MFCD09265077
Formula :	C3H5BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MDFFZNIQPLKQSG-UHFFFAOYSA-N
M.W :	136.98	Pubchem ID :	446627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.09
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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	12.3 mg/ml ; 0.0901 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	29.2 mg/ml ; 0.213 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	14.4 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1760
Hazard Statements:	H227-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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