(S)-Ethyl 3-(4-(benzyloxy)phenyl)-2-((tert-butoxycarbonyl)amino)propanoate

Introduction

CAS No. :	127132-32-5	MDL No. :	MFCD26407317
Formula :	C23H29NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	399.48	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.45
TPSA :	73.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.18
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00674 mg/ml ; 0.0000169 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.95
Solubility :	0.00045 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.87
Solubility :	0.0000541 mg/ml ; 0.000000136 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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