3-(1H-Indol-3-yl)acrylic acid

Introduction

CAS No. :	1204-06-4	MDL No. :	MFCD00005633
Formula :	C11H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLVPPLCLBIEYEA-AATRIKPKSA-N
M.W :	187.19	Pubchem ID :	5375048
Synonyms :		Chemical Name :	3-(1H-Indol-3-yl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.97
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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.538 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.431 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.334 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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