5-Bromo-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine

Introduction

CAS No. :	1823954-38-6	MDL No. :	MFCD27923390
Formula :	C5H2BrClF3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACYVWFSEAJZYCV-UHFFFAOYSA-N
M.W :	276.44	Pubchem ID :	72183398
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 :	1.0
Molar Refractivity :	44.15
TPSA :	51.8 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.121 mg/ml ; 0.000436 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.191 mg/ml ; 0.000691 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0623 mg/ml ; 0.000225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

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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