1-Benzyl-1H-indole-3-carboxylic acid

Introduction

CAS No. :	27018-76-4	MDL No. :	MFCD00057094
Formula :	C16H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVYDDRHDOKXFMW-UHFFFAOYSA-N
M.W :	251.28	Pubchem ID :	33671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.65
TPSA :	42.23 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0226 mg/ml ; 0.00009 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.16
Solubility :	0.0172 mg/ml ; 0.0000686 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00439 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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