Ethyl L-tryptophanate hydrochloride

Introduction

CAS No. :	2899-28-7	MDL No. :	MFCD00038993
Formula :	C13H17ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PESYCVVSLYSXAK-MERQFXBCSA-N
M.W :	268.74	Pubchem ID :	134519
Synonyms :		Chemical Name :	Ethyl L-tryptophanate hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.45
TPSA :	68.11 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.15 mg/ml ; 0.000558 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0432 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0366 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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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