1-(tert-Butyl)-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	149139-43-5	MDL No. :	MFCD16620377
Formula :	C8H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPAMGIZXDRTXEW-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	10953684
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.51
TPSA :	41.61 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.07 mg/ml ; 0.0273 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	7.53 mg/ml ; 0.0505 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.07 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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