1-(1-Tosyl-1H-pyrrol-3-yl)ethanone

Introduction

CAS No. :	106058-85-9	MDL No. :	MFCD00143087
Formula :	C13H13NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDOSNRLQNYYVKV-UHFFFAOYSA-N
M.W :	263.31	Pubchem ID :	2737787
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.66
TPSA :	64.52 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.296 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.317 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0295 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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

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