tert-Butyl 3-iodo-5-methoxy-1H-indole-1-carboxylate

Introduction

CAS No. :	192189-10-9	MDL No. :	MFCD05864763
Formula :	C14H16INO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWYNBDBUFOORRC-UHFFFAOYSA-N
M.W :	373.19	Pubchem ID :	10690715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.35
TPSA :	40.46 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	3.09
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) :	-4.69
Solubility :	0.0076 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.0136 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0156 mg/ml ; 0.0000418 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

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

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