N-Tosyl-4-chloro-3-iodo-7-azaindole

Introduction

CAS No. :	869335-20-6	MDL No. :	MFCD12964070
Formula :	C14H10ClIN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCUCPOPYQXVOJN-UHFFFAOYSA-N
M.W :	432.66	Pubchem ID :	53438252
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
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 :	91.5
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	4.92
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.0013 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.0034 mg/ml ; 0.00000787 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000183 mg/ml ; 0.000000424 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.01

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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