2,6-Difluoropyrimidin-4-amine

Introduction

CAS No. :	675-12-7	MDL No. :	MFCD00457061
Formula :	C4H3F2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBASDBMEDBTAHV-UHFFFAOYSA-N
M.W :	131.08	Pubchem ID :	582916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.35
TPSA :	51.8 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	3.3 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	5.39 mg/ml ; 0.0411 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.0 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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