4-(4-(3-(Pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)benzamide

Introduction

CAS No. :	452342-67-5	MDL No. :	MFCD16038936
Formula :	C25H23N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAGZIBJAQGBRQA-UHFFFAOYSA-N
M.W :	425.48	Pubchem ID :	10202642
Synonyms :		Chemical Name :	4-(4-(3-(Pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.68
TPSA :	92.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0192 mg/ml ; 0.000045 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0189 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.84
Solubility :	0.000000616 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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