3-(tert-Butyl)-1-methyl-1H-pyrazol-5-amine

Introduction

CAS No. :	118430-73-2	MDL No. :	MFCD00068002
Formula :	C8H15N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XSCDSAMVQLKDNI-UHFFFAOYSA-N
M.W :	153.22	Pubchem ID :	2735287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.16
TPSA :	43.84 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.33 mg/ml ; 0.00867 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.16 mg/ml ; 0.00755 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	3.58 mg/ml ; 0.0233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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