2-(1H-Indol-3-yl)-2-methylpropanoic acid

Introduction

CAS No. :	2770-92-5	MDL No. :	MFCD17011803
Formula :	C12H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCCAHDWYBGCCMD-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	12230082
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.34
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.228 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.129 mg/ml ; 0.000634 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0665 mg/ml ; 0.000327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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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