Methyl 5-(aminomethyl)-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	263382-27-0	MDL No. :	MFCD13174856
Formula :	C7H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XNERWJGKTKYMRU-UHFFFAOYSA-N
M.W :	154.17	Pubchem ID :	45082092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.75
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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	24.3 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	26.6 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	2.98 mg/ml ; 0.0193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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