4-Fluoro-1-naphthaldehyde

Introduction

CAS No. :	172033-73-7	MDL No. :	MFCD02261765
Formula :	C11H7FO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LZUCGZVKZDBILP-UHFFFAOYSA-N
M.W :	174.17	Pubchem ID :	7022524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.29
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.125 mg/ml ; 0.000719 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.315 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.00879 mg/ml ; 0.0000505 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Warning	Class:
Precautionary Statements:	P273-P305+P351+P338	UN#:
Hazard Statements:	H319-H412	Packing Group:
GHS Pictogram:

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