5-Methoxy-2-(1H-pyrrol-1-yl)aniline

Introduction

CAS No. :	59194-26-2	MDL No. :	MFCD00047063
Formula :	C11H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKSVZBCORDEARF-UHFFFAOYSA-N
M.W :	188.23	Pubchem ID :	2764415
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.67
TPSA :	40.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.637 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.62 mg/ml ; 0.0086 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.16 mg/ml ; 0.000851 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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