6-Fluoronicotinaldehyde

Introduction

CAS No. :	677728-92-6	MDL No. :	MFCD08064049
Formula :	C6H4FNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PZPNGWWKCSJKOS-UHFFFAOYSA-N
M.W :	125.10	Pubchem ID :	16414246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.58
TPSA :	29.96 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	3.82 mg/ml ; 0.0305 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	13.8 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.773 mg/ml ; 0.00618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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