Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate

Introduction

CAS No. :	886444-10-6	MDL No. :	MFCD23135526
Formula :	C21H16N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWNLAEXAPHTKPH-UHFFFAOYSA-N
M.W :	356.38	Pubchem ID :	11508699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.77
TPSA :	80.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0234 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0193 mg/ml ; 0.0000541 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.07
Solubility :	0.00000301 mg/ml ; 0.0000000084 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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