(S)-2-(5-Amino-2-(((benzyloxy)carbonyl)amino)-5-oxopentanamido)acetic acid

Introduction

CAS No. :	6610-42-0	MDL No. :	MFCD00055926
Formula :	C15H19N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	337.33	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	82.02
TPSA :	147.82 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	27.7 mg/ml ; 0.0822 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	1.85 mg/ml ; 0.00548 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.615 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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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