1-(4-Methoxyphenyl)-1H-pyrrole

Introduction

CAS No. :	5145-71-1	MDL No. :	MFCD00128350
Formula :	C11H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WYFMHHMFUMBCGI-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	272427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.26
TPSA :	14.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.0811 mg/ml ; 0.000468 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.168 mg/ml ; 0.000969 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0656 mg/ml ; 0.000378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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

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