4-Chloro-6-methyl-2-trifluoromethylpyrimidine

Introduction

CAS No. :	1582-25-8	MDL No. :	MFCD09743686
Formula :	C6H4ClF3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZGKRWRIUHIHDE-UHFFFAOYSA-N
M.W :	196.56	Pubchem ID :	25067267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.01
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.234 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.424 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0559 mg/ml ; 0.000284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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