3,5-Difluoro-4-(hydroxymethyl)benzoic acid

Introduction

CAS No. :	1211596-29-0	MDL No. :	MFCD12547172
Formula :	C8H6F2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KJXISPQWLQRHDO-UHFFFAOYSA-N
M.W :	188.13	Pubchem ID :	46941413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.45
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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.8 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.33 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.3 mg/ml ; 0.0069 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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