1-(4-Fluorophenyl)-5-phenyl-1H-pyrazole

Introduction

CAS No. :	299162-83-7	MDL No. :	MFCD08437295
Formula :	C15H11FN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GGFYIYBQOJNNLW-UHFFFAOYSA-N
M.W :	238.26	Pubchem ID :	34178984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.96
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.52

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 :	0.0156 mg/ml ; 0.0000655 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.71
Solubility :	0.0461 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000444 mg/ml ; 0.00000186 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.94

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

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