1-(2-(Trifluoromethyl)phenyl)-1H-pyrazole-4-carboxylic acid

Introduction

CAS No. :	1260855-51-3	MDL No. :	MFCD15527664
Formula :	C11H7F3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXANGZLNHGUGLT-UHFFFAOYSA-N
M.W :	256.18	Pubchem ID :	53415416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.53
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.189 mg/ml ; 0.000739 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.206 mg/ml ; 0.000803 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.165 mg/ml ; 0.000644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.82

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

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