Benzyl 2-(3-(acetylthio)-2-benzylpropanamido)acetate

Introduction

CAS No. :	81110-73-8	MDL No. :	MFCD00865520
Formula :	C21H23NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODUOJXZPIYUATO-UHFFFAOYSA-N
M.W :	385.48	Pubchem ID :	107751
Synonyms :	Acetorphan	Chemical Name :	Benzyl 2-(3-(acetylthio)-2-benzylpropanamido)acetate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.43
TPSA :	97.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0542 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-5.04
Solubility :	0.00352 mg/ml ; 0.00000914 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.0000859 mg/ml ; 0.000000223 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

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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