5-Amino-1-(tert-butyl)-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	158001-28-6	MDL No. :	MFCD00128289
Formula :	C8H12N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXEIWFYQLJCWSP-UHFFFAOYSA-N
M.W :	164.21	Pubchem ID :	2797454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.91
TPSA :	67.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.84 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.43 mg/ml ; 0.00869 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	7.54 mg/ml ; 0.0459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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