2-Bromobenzyl alcohol

Introduction

CAS No. :	18982-54-2	MDL No. :	MFCD00004600
Formula :	C7H7BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IOWGHQGLUMEZKG-UHFFFAOYSA-N
M.W :	187.03	Pubchem ID :	72850
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.27
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.18 mg/ml ; 0.00628 mol/l
Class :	Soluble
Log S (Ali) :	-1.25
Solubility :	10.5 mg/ml ; 0.0559 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.156 mg/ml ; 0.000832 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P273	UN#:
Hazard Statements:	H302-H412	Packing Group:
GHS Pictogram:

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