202865-66-5|(2-Bromo-5-fluorophenyl)methanol

Introduction

CAS No. :	202865-66-5	MDL No. :	MFCD00142876
Formula :	C7H6BrFO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HXGZPMHPSBJMKB-UHFFFAOYSA-N
M.W :	205.02	Pubchem ID :	2773349
Synonyms :		Chemical Name :	(2-Bromo-5-fluorophenyl)methanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.23
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.634 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	4.52 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0887 mg/ml ; 0.000433 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:
Precautionary Statements:	P273-P305+P351+P338	UN#:
Hazard Statements:	H302-H319-H412	Packing Group:
GHS Pictogram:

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