6-Chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine

Introduction

CAS No. :	1644443-47-9	MDL No. :
Formula :	C14H11ClN6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEUMAXLRGBKFQP-UHFFFAOYSA-N
M.W :	346.73	Pubchem ID :	129626605
Synonyms :		Chemical Name :	6-Chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.04
TPSA :	121.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00971 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.000343 mg/ml ; 0.000000988 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.66
Solubility :	0.000753 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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