(S)-4-(4-Aminobenzyl)oxazolidin-2-one

Introduction

CAS No. :	152305-23-2	MDL No. :	MFCD03411476
Formula :	C10H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNAVSKJKDPLWBD-VIFPVBQESA-N
M.W :	192.21	Pubchem ID :	7099156
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.51
TPSA :	64.35 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.51 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.91 mg/ml ; 0.00994 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.36 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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