3-Fluoro-4-methoxyphenol

Introduction

CAS No. :	452-11-9	MDL No. :	MFCD09263471
Formula :	C7H7FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORECFXMTZQZHSP-UHFFFAOYSA-N
M.W :	142.13	Pubchem ID :	14661613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.92
TPSA :	29.46 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	2.93 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	10.4 mg/ml ; 0.0733 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	0.889 mg/ml ; 0.00625 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

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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