2-Fluoropyrimidine

Introduction

CAS No. :	31575-35-6	MDL No. :	MFCD08059530
Formula :	C4H3FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAVYAFBQOXCGSZ-UHFFFAOYSA-N
M.W :	98.08	Pubchem ID :	141643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.99
TPSA :	25.78 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	7.88 mg/ml ; 0.0804 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	75.6 mg/ml ; 0.77 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	1.39 mg/ml ; 0.0142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

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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