3,5-Bis(trifluoromethyl)benzyl acetyl-L-tryptophanate

Introduction

CAS No. :	148451-96-1	MDL No. :	MFCD00237267
Formula :	C22H18F6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYYQYXVAWXAYQC-IBGZPJMESA-N
M.W :	472.38	Pubchem ID :	132837
Synonyms :		Chemical Name :	3,5-Bis(trifluoromethyl)benzyl acetyl-L-tryptophanate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.27
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	106.08
TPSA :	71.19 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	4.66
Log Po/w (WLOGP) :	7.15
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	6.2
Consensus Log Po/w :	4.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.38
Solubility :	0.00197 mg/ml ; 0.00000416 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.88
Solubility :	0.00062 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.36
Solubility :	0.00000206 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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