3-(tert-Butyl)-1H-pyrazole-5-carboxylic acid

Introduction

CAS No. :	83405-71-4	MDL No. :	MFCD00462163
Formula :	C8H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RQRWZFJMPKHYIC-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	2068039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.82
TPSA :	65.98 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.11 mg/ml ; 0.0066 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.277 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.59 mg/ml ; 0.0154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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