3-Indolepropionic acid

Introduction

CAS No. :	830-96-6	MDL No. :	MFCD00005660
Formula :	C11H11NO2	Boiling Point :	-
Linear Structure Formula :	C8H6N(CH2)2COOH	InChI Key :	GOLXRNDWAUTYKT-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	3744
Synonyms :	Indole-3-propionic acid;3-IPA;VP-20629;SHP-622;OX-1;IPA;NSC 47831;NSC 3252;Indolepropionic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.65
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.765 mg/ml ; 0.00404 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.624 mg/ml ; 0.0033 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0644 mg/ml ; 0.00034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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