7-Iodo-2H-benzo[b][1,4]oxazin-3(4H)-one

Introduction

CAS No. :	874840-87-6	MDL No. :	MFCD07774202
Formula :	C8H6INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNGWLYQJCXPBKZ-UHFFFAOYSA-N
M.W :	275.04	Pubchem ID :	57345822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.98
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.369 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	3.21 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0727 mg/ml ; 0.000264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.16

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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