3,5-Dimethyl-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	108161-12-2	MDL No. :	MFCD09260786
Formula :	C6H7N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PNTVBTYFIVEVET-UHFFFAOYSA-N
M.W :	121.14	Pubchem ID :	8167070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.23
TPSA :	52.47 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	1.76
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) :	-1.46
Solubility :	4.18 mg/ml ; 0.0345 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	4.71 mg/ml ; 0.0389 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.08 mg/ml ; 0.00895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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