(2S,3R)-3-(Benzyloxy)-2-(((benzyloxy)carbonyl)amino)butanoic acid

Introduction

CAS No. :	69863-36-1	MDL No. :	MFCD00077042
Formula :	C19H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVKJXAYBJIAXAU-PBHICJAKSA-N
M.W :	343.37	Pubchem ID :	7018810
Synonyms :		Chemical Name :	(2S,3R)-3-(Benzyloxy)-2-(((benzyloxy)carbonyl)amino)butanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.07
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.119 mg/ml ; 0.000347 mol/l
Class :	Soluble
Log S (Ali) :	-4.29
Solubility :	0.0176 mg/ml ; 0.0000512 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00322 mg/ml ; 0.00000938 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

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

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