Methyl 2-(4-bromobenzyl)-3-((tert-butoxycarbonyl)amino)propanoate

Introduction

CAS No. :	886366-46-7	MDL No. :	MFCD08061215
Formula :	C16H22BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMLNRZMFIHFUNG-UHFFFAOYSA-N
M.W :	372.25	Pubchem ID :	44891023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.17
TPSA :	64.63 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0451 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-4.47
Solubility :	0.0127 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.0031 mg/ml ; 0.00000832 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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