3-(4-Ethyl-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

Introduction

CAS No. :	1266405-58-6	MDL No. :	MFCD13224680
Formula :	C14H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRWXRQUSQLYWAS-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	50888208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.23
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0752 mg/ml ; 0.000308 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0351 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0327 mg/ml ; 0.000134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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