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

Introduction

CAS No. :	475102-10-4	MDL No. :	MFCD08056374
Formula :	C14H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OYPSWAHXXPMBGM-UHFFFAOYSA-N
M.W :	242.27	Pubchem ID :	7213332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	68.86
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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0969 mg/ml ; 0.0004 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0376 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.086 mg/ml ; 0.000355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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