2-(Trifluoromethyl)pyrimidin-4-amine

Introduction

CAS No. :	672-42-4	MDL No. :	MFCD08436606
Formula :	C5H4F3N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XJHPDOAHPIXTPH-UHFFFAOYSA-N
M.W :	163.10	Pubchem ID :	244056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.44
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.46 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	5.95 mg/ml ; 0.0365 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.1 mg/ml ; 0.00676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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