5-Fluoro-2-methylphenol

Introduction

CAS No. :	452-85-7	MDL No. :	MFCD00673009
Formula :	C7H7FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKJOSIHYVLHIER-UHFFFAOYSA-N
M.W :	126.13	Pubchem ID :	2774616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.39
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.46 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	0.882 mg/ml ; 0.007 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.451 mg/ml ; 0.00357 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:	N/A
Precautionary Statements:	P280-P305+P351+P338-P309-P310	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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