1-(Phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

Introduction

CAS No. :	1227270-43-0	MDL No. :	MFCD16875751
Formula :	C14H9N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJXJFIFKDADEBO-UHFFFAOYSA-N
M.W :	283.31	Pubchem ID :	121228731
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.52
TPSA :	84.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.068 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0315 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00695 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

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

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