5-Amino-1-methyl-1H-pyrazole-4-carboxamide

Introduction

CAS No. :	18213-75-7	MDL No. :	MFCD00111808
Formula :	C5H8N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGSQVTVXGXOSCH-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	265696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.99
TPSA :	86.93 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-0.89
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-1.19
Consensus Log Po/w :	-0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	37.0 mg/ml ; 0.264 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	30.6 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.0
Solubility :	140.0 mg/ml ; 0.998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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