Methyl 5-amino-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	869116-29-0	MDL No. :	MFCD12964609
Formula :	C6H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOMMUHAHRMAFSW-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	55283929
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 :	2.0
Molar Refractivity :	36.48
TPSA :	68.11 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	7.13 mg/ml ; 0.0509 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	3.93 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	7.06 mg/ml ; 0.0504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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