456-48-4|3-Fluorobenzaldehyde

Introduction

CAS No. :	456-48-4	MDL No. :	MFCD00003348
Formula :	C7H5FO	Boiling Point :	-
Linear Structure Formula :	(COH)C6H4F	InChI Key :	PIKNVEVCWAAOMJ-UHFFFAOYSA-N
M.W :	124.11	Pubchem ID :	68009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.79
TPSA :	17.07 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	0.901 mg/ml ; 0.00726 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	2.33 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.326 mg/ml ; 0.00262 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1989
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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