3-Iodo-1-tosyl-1H-indole-5-carbonitrile

Introduction

CAS No. :	676273-39-5	MDL No. :	MFCD13177481
Formula :	C16H11IN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUOBIBLYALVHRN-UHFFFAOYSA-N
M.W :	422.24	Pubchem ID :	21955913
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.41
TPSA :	71.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.002 mg/ml ; 0.00000473 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.00294 mg/ml ; 0.00000697 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000251 mg/ml ; 0.000000594 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.96

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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