1-Tosyl-1H-pyrrole

Introduction

CAS No. :	17639-64-4	MDL No. :	MFCD00145014
Formula :	C11H11NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXWIEWFMRVJGNY-UHFFFAOYSA-N
M.W :	221.28	Pubchem ID :	640087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.47
TPSA :	47.45 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	1.28
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) :	-3.05
Solubility :	0.199 mg/ml ; 0.000899 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.283 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0532 mg/ml ; 0.00024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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