Ethyl 5-(4-methoxy-3-methylphenyl)-3-methyl-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	2104163-54-2	MDL No. :	N/A
Formula :	C16H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSSLZKFSYDSCON-UHFFFAOYSA-N
M.W :	273.33	Pubchem ID :	134830405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.74
TPSA :	51.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0345 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.011 mg/ml ; 0.0000402 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.000849 mg/ml ; 0.0000031 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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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