5-Amino-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	124004-31-5	MDL No. :	MFCD01528030
Formula :	C4H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICASMSGEUGPHGI-UHFFFAOYSA-N
M.W :	127.10	Pubchem ID :	543072
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	29.95
TPSA :	92.0 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.32
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	-0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	20.0 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	7.96 mg/ml ; 0.0627 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	78.6 mg/ml ; 0.618 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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