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

Introduction

CAS No. :	67630-01-7	MDL No. :	MFCD18207036
Formula :	C16H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGUWRFUPGXSHNX-ZDUSSCGKSA-N
M.W :	308.37	Pubchem ID :	10638537
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 :	2.0
Molar Refractivity :	84.87
TPSA :	90.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	1.05 mg/ml ; 0.0034 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.161 mg/ml ; 0.000523 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.038 mg/ml ; 0.000123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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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