3-Fluoro-5-(hydroxymethyl)benzoic Acid

Introduction

CAS No. :	816449-67-9	MDL No. :	MFCD20659871
Formula :	C8H7FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMJHSBTXOXRZBD-UHFFFAOYSA-N
M.W :	170.14	Pubchem ID :	58938149
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.49
TPSA :	57.53 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.81 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	6.12 mg/ml ; 0.036 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	2.27 mg/ml ; 0.0134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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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