5-(6-Methoxynaphthalen-2-yl)-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	1257877-12-5	MDL No. :	MFCD05864800
Formula :	C15H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAWHZXBIHVSQLY-UHFFFAOYSA-N
M.W :	268.27	Pubchem ID :	45036847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.98
TPSA :	75.21 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0505 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0168 mg/ml ; 0.0000628 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00314 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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