2,4-Dichloro-5-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	3932-97-6	MDL No. :	MFCD03426408
Formula :	C5HCl2F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDRUEHMBFUJKAK-UHFFFAOYSA-N
M.W :	216.98	Pubchem ID :	2782774
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	37.05
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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.0893 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.132 mg/ml ; 0.000608 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0362 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	2922
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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