(2,6-Dibromo-4-fluorophenyl)methanol

Introduction

CAS No. :	1346674-69-8	MDL No. :	MFCD28717473
Formula :	C7H5Br2FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQRVRSIZRGCUQG-UHFFFAOYSA-N
M.W :	283.92	Pubchem ID :	58043943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	47.93
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0847 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.728 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0177 mg/ml ; 0.0000622 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.5

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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