3-Fluoro-2-methoxybenzenemethanol

Introduction

CAS No. :	303043-91-6	MDL No. :	MFCD09025369
Formula :	C8H9FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QTKGVZYJECZACB-UHFFFAOYSA-N
M.W :	156.15	Pubchem ID :	22505951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.02
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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.6 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.44 mg/ml ; 0.0477 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.375 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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