1-(Phenylsulfonyl)pyrrole

Introduction

CAS No. :	16851-82-4	MDL No. :	MFCD00067739
Formula :	C10H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPPXRIUHKCOOMU-UHFFFAOYSA-N
M.W :	207.25	Pubchem ID :	140146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.5
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.356 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.642 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.122 mg/ml ; 0.000589 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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