(S)-2-Acetamido-3-(1H-indol-3-yl)propanamide

Introduction

CAS No. :	2382-79-8	MDL No. :	MFCD00005646
Formula :	C13H15N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNGIZKAMDMBRKJ-LBPRGKRZSA-N
M.W :	245.28	Pubchem ID :	94230
Synonyms :	NATA

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.4
TPSA :	87.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	5.3 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	3.59 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0467 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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