1,5-Diphenyl-1H-pyrazole-4-carboxylic acid

Introduction

CAS No. :	98700-53-9	MDL No. :	MFCD02186759
Formula :	C16H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFYHUVOWHZCRFB-UHFFFAOYSA-N
M.W :	264.28	Pubchem ID :	3801066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.96
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0373 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0329 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.004 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

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

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