4-(5-(2,6-Dimethoxyphenyl)-3-(methoxycarbonyl)-1H-pyrazol-1-yl)-3-isopropylbenzoic acid

Introduction

CAS No. :	184163-80-2	MDL No. :	MFCD31698187
Formula :	C23H24N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QUQCKWWVCXYNFS-UHFFFAOYSA-N
M.W :	424.45	Pubchem ID :	54247945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.26
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.8
TPSA :	99.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.00355 mg/ml ; 0.00000837 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.14
Solubility :	0.000306 mg/ml ; 0.000000721 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.87
Solubility :	0.000569 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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