(S)-Methyl 3-(4-bromophenyl)-2-((tert-butoxycarbonyl)amino)propanoate

Introduction

CAS No. :	266306-18-7	MDL No. :	MFCD14636392
Formula :	C15H20BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDFQRJWLHKSHPZ-LBPRGKRZSA-N
M.W :	358.23	Pubchem ID :	12967061
Synonyms :		Chemical Name :	(S)-Methyl 3-(4-bromophenyl)-2-((tert-butoxycarbonyl)amino)propanoate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.36
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.118 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0605 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.0074 mg/ml ; 0.0000207 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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