Ethyl 3-amino-1-(4-bromophenyl)-1H-pyrrole-2-carboxylate hydrochloride

Introduction

CAS No. :	1272673-95-6	MDL No. :	MFCD26407208
Formula :	C13H14BrClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXROXSUQZAKVRP-UHFFFAOYSA-N
M.W :	345.62	Pubchem ID :	67052964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.92
TPSA :	57.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00525 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.00243 mg/ml ; 0.00000703 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.019 mg/ml ; 0.0000551 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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