tert-Butyl 7-amino-1H-indole-1-carboxylate

Introduction

CAS No. :	1934432-59-3	MDL No. :	MFCD29762128
Formula :	C13H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXGGCXHBMSJUSV-UHFFFAOYSA-N
M.W :	232.28	Pubchem ID :	92134500
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 :	1.0
Molar Refractivity :	68.54
TPSA :	57.25 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.182 mg/ml ; 0.000784 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0841 mg/ml ; 0.000362 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.229 mg/ml ; 0.000986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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