tert-Butyl 3-iodo-1H-indole-1-carboxylate

Introduction

CAS No. :	192189-07-4	MDL No. :	MFCD05864781
Formula :	C13H14INO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LOFWPZQNSUAMCV-UHFFFAOYSA-N
M.W :	343.16	Pubchem ID :	10497531
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.86
TPSA :	31.23 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	3.92
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.00803 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0182 mg/ml ; 0.0000531 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0183 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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