348640-02-8|1-Tosyl-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	348640-02-8	MDL No. :	MFCD02083277
Formula :	C14H12N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSNZZTVUYQKEMX-UHFFFAOYSA-N
M.W :	272.32	Pubchem ID :	1479966
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.77
TPSA :	60.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0449 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0446 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00331 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

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

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