3-(tert-Butyl)pyrazole

Introduction

CAS No. :	15802-80-9	MDL No. :	MFCD00127337
Formula :	C7H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YIDCITOHTLPMMZ-UHFFFAOYSA-N
M.W :	124.18	Pubchem ID :	139978
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.86
TPSA :	28.68 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	0.85 mg/ml ; 0.00684 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	0.888 mg/ml ; 0.00715 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.493 mg/ml ; 0.00397 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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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