3-Fluoro-5-hydroxybenzaldehyde

Introduction

CAS No. :	1023290-12-1	MDL No. :	MFCD13185579
Formula :	C7H5FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZPFKVITWFGSOHH-UHFFFAOYSA-N
M.W :	140.11	Pubchem ID :	15268821
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.81
TPSA :	37.3 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.719 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.676 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.33 mg/ml ; 0.00948 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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