Ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride

Introduction

CAS No. :	252932-49-3	MDL No. :	MFCD04038917
Formula :	C7H11ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MWWQOUGXCWIOSR-UHFFFAOYSA-N
M.W :	190.63	Pubchem ID :	16427091
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.25
TPSA :	68.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.843 mg/ml ; 0.00442 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.193 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.68 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:	H317-H319	Packing Group:
GHS Pictogram:

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