2,4,5-Trichloro-6-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	84737-23-5	MDL No. :	MFCD22576326
Formula :	C5Cl3F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRINPQMOLZWJHY-UHFFFAOYSA-N
M.W :	251.42	Pubchem ID :	332714
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.06
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0259 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0316 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.0102 mg/ml ; 0.0000406 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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