(S)-Benzyl (4-(2,5-dioxooxazolidin-4-yl)butyl)carbamate

Introduction

CAS No. :	1676-86-4	MDL No. :	MFCD16036317
Formula :	C15H18N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HLLIDIRDRPSCHN-LBPRGKRZSA-N
M.W :	306.31	Pubchem ID :	9948469
Synonyms :		Chemical Name :	(S)-Benzyl (4-(2,5-dioxooxazolidin-4-yl)butyl)carbamate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.82
TPSA :	93.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.941 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.111 mg/ml ; 0.000364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0147 mg/ml ; 0.0000481 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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

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