1-Aminopyrrole-2-carboxamide

Introduction

CAS No. :	159326-69-9	MDL No. :	MFCD11053506
Formula :	C5H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXHLTDFUEACLBE-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	10419180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.67
TPSA :	74.04 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-1.18
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	4.61 mg/ml ; 0.0369 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	1.63 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	134.0 mg/ml ; 1.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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