2-Fluoro-3-formylbenzoic acid

Introduction

CAS No. :	1289043-16-8	MDL No. :	MFCD20526383
Formula :	C8H5FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJTYMNFESVPEKM-UHFFFAOYSA-N
M.W :	168.12	Pubchem ID :	74892427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.75
TPSA :	54.37 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.94 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.05 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.71 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P301+P312-P280	UN#:	N/A
Hazard Statements:	H335-H315-H302-H319	Packing Group:	N/A
GHS Pictogram:

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