(S)-Methyl 2-hexanamido-3-(4-hydroxyphenyl)propanoate

Introduction

CAS No. :	1104874-94-3	MDL No. :	MFCD31382170
Formula :	C16H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBTVWZMJUZJPBU-AWEZNQCLSA-N
M.W :	293.36	Pubchem ID :	56652925
Synonyms :	Defensamide;Methyl caprooyl tyrosinate	Chemical Name :	(S)-Methyl 2-hexanamido-3-(4-hydroxyphenyl)propanoate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.98
TPSA :	75.63 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.701 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.101 mg/ml ; 0.000344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0131 mg/ml ; 0.0000446 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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