4-Bromo-1-tosyl-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	348640-07-3	MDL No. :	MFCD10575009
Formula :	C14H11BrN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JNQDFMCSRQUCQM-UHFFFAOYSA-N
M.W :	351.22	Pubchem ID :	37818649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
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 :	81.47
TPSA :	60.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00739 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.0111 mg/ml ; 0.0000315 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000659 mg/ml ; 0.00000187 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.6

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

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