(S)-2-Nitro-6-((4-(trifluoromethoxy)benzyl)oxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

Introduction

CAS No. :	187235-37-6	MDL No. :	MFCD06809939
Formula :	C14H12F3N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLHZLMOSPGACSZ-NSHDSACASA-N
M.W :	359.26	Pubchem ID :	456199
Synonyms :	(S)-PA 824;Pretomanid	Chemical Name :	(S)-2-Nitro-6-((4-(trifluoromethoxy)benzyl)oxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.56
TPSA :	91.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0641 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0159 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.152 mg/ml ; 0.000424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

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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