4-Fluoro-2-(p-tolylethynyl)benzaldehyde

Introduction

CAS No. :	1322091-22-4	MDL No. :	MFCD28359715
Formula :	C16H11FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDEXWXCUOIRBJP-UHFFFAOYSA-N
M.W :	238.26	Pubchem ID :	121226438
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.18
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	4.99
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0156 mg/ml ; 0.0000657 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0283 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000573 mg/ml ; 0.0000024 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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