Methyl 1-amino-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	122181-85-5	MDL No. :	MFCD11226170
Formula :	C6H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OGSXCPFDMJGEDQ-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	14104599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.85
TPSA :	57.25 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.753 mg/ml ; 0.00537 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.164 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	47.2 mg/ml ; 0.337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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