3-Amino-1-methyl-1H-pyrazole-5-carbonitrile

Introduction

CAS No. :	1649468-47-2	MDL No. :	MFCD30803036
Formula :	C5H6N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPNXNWDAOJTUKR-UHFFFAOYSA-N
M.W :	122.13	Pubchem ID :	70479481
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.61
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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-0.4
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	13.1 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	15.1 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	40.6 mg/ml ; 0.333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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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