4,6-Difluoropyrimidine

Introduction

CAS No. :	2802-62-2	MDL No. :	MFCD03412223
Formula :	C4H2F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCLDVUCSDZGNRR-UHFFFAOYSA-N
M.W :	116.07	Pubchem ID :	137717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.95
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	1.89 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	7.27 mg/ml ; 0.0627 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	0.81 mg/ml ; 0.00698 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H226-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine