2-(1H-Pyrrol-1-yl)ethanamine

Introduction

CAS No. :	29709-35-1	MDL No. :	MFCD00958089
Formula :	C6H10N2	Boiling Point :	No data available
Linear Structure Formula :	C4H4NC2H4NH2	InChI Key :	HPDIRFBJYSOVKW-UHFFFAOYSA-N
M.W :	110.16	Pubchem ID :	2763816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.21
TPSA :	30.95 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	25.3 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (Ali) :	0.15
Solubility :	156.0 mg/ml ; 1.42 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	7.45 mg/ml ; 0.0676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

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

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