2-(2-Fluorophenyl)pyrimidine-5-carbaldehyde

Introduction

CAS No. :	946707-17-1	MDL No. :	MFCD09743685
Formula :	C11H7FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBKCPJUYLLRHTH-UHFFFAOYSA-N
M.W :	202.18	Pubchem ID :	17606349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.81
TPSA :	42.85 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.71 mg/ml ; 0.00351 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	2.35 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00799 mg/ml ; 0.0000395 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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