3-tert-Butyl-1-methylpyrazole-5-carboxylic Acid

Introduction

CAS No. :	175277-11-9	MDL No. :	MFCD00173812
Formula :	C9H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFSXXMXHJOSBAZ-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	720529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.72
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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.01 mg/ml ; 0.00554 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.483 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	7.58 mg/ml ; 0.0416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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

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