tert-Butyl 1H-indol-5-ylcarbamate

Introduction

CAS No. :	184031-16-1	MDL No. :	MFCD04114771
Formula :	C13H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VGVLKMYJBZYCIS-UHFFFAOYSA-N
M.W :	232.28	Pubchem ID :	11458923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.54
TPSA :	54.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.537 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.452 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0133 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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