Methyl 4-((6-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-yl)oxy)benzoate

Introduction

CAS No. :	413620-32-3	MDL No. :	N/A
Formula :	C17H16N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFOXIHUASFGCFQ-UHFFFAOYSA-N
M.W :	324.33	Pubchem ID :	2837821
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.88
TPSA :	79.13 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.37
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) :	-3.95
Solubility :	0.0366 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0146 mg/ml ; 0.000045 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00175 mg/ml ; 0.00000541 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

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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