4,6-Difluoro-5-methylpyrimidine

Introduction

CAS No. :	18260-64-5	MDL No. :	MFCD11656645
Formula :	C5H4F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJIZSGSZCDMMMY-UHFFFAOYSA-N
M.W :	130.10	Pubchem ID :	45080449
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.91
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.18 mg/ml ; 0.0091 mol/l
Class :	Soluble
Log S (Ali) :	-1.58
Solubility :	3.45 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.357 mg/ml ; 0.00275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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