4-Fluoro-3-methylphenol

Introduction

CAS No. :	452-70-0	MDL No. :	MFCD00042296
Formula :	C7H7FO	Boiling Point :	-
Linear Structure Formula :	CH3C6H3(F)OH	InChI Key :	RVYGYYVGWSCWGY-UHFFFAOYSA-N
M.W :	126.13	Pubchem ID :	2737394
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.33 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	5.05 mg/ml ; 0.04 mol/l
Class :	Very 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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