Ethyl 6-amino-2-phenyl-1H-indole-3-carboxylate

Introduction

CAS No. :	945655-38-9	MDL No. :	MFCD09953516
Formula :	C17H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYXBHEIHHDRPMU-UHFFFAOYSA-N
M.W :	280.32	Pubchem ID :	52987582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.23
TPSA :	68.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0361 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0124 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000337 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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

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