1-Boc-indole

Introduction

CAS No. :	75400-67-8	MDL No. :	MFCD02093939
Formula :	C13H15NO2	Boiling Point :	-
Linear Structure Formula :	C8H6NCOOC(CH3)3	InChI Key :	OWPIFQXNMLDXKW-UHFFFAOYSA-N
M.W :	217.26	Pubchem ID :	3532980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.14
TPSA :	31.23 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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0744 mg/ml ; 0.000342 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0545 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0938 mg/ml ; 0.000432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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