4-Benzyloxyindole

Introduction

CAS No. :	20289-26-3	MDL No. :	MFCD00047200
Formula :	C15H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LJFVSIDBFJPKLD-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	88465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.28
TPSA :	25.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0296 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0447 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000249 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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