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

Introduction

CAS No. :	864685-26-7	MDL No. :	MFCD05864767
Formula :	C14H13IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GADLXNFRAAUWAD-UHFFFAOYSA-N
M.W :	368.17	Pubchem ID :	17749979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.57
TPSA :	55.02 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00995 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.0121 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0168 mg/ml ; 0.0000456 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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