Methyl 1-benzyl-1H-indole-5-carboxylate

Introduction

CAS No. :	192997-32-3	MDL No. :	MFCD26394992
Formula :	C17H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDQTVMUBQHOYBU-UHFFFAOYSA-N
M.W :	265.31	Pubchem ID :	11471086
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.97
TPSA :	31.23 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 :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0298 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0433 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.000924 mg/ml ; 0.00000348 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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