(R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(3-methoxyphenyl)propanoate

Introduction

CAS No. :	255849-24-2	MDL No. :	N/A
Formula :	C16H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXCYFXRTDQJMRL-CYBMUJFWSA-N
M.W :	309.36	Pubchem ID :	92154197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.15
TPSA :	73.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.226 mg/ml ; 0.000731 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0297 mg/ml ; 0.0000959 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0316 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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