959236-72-7 7-Iodoquinazoline-2,4(1H,3H)-dione

Introduction

CAS No. :	959236-72-7	MDL No. :	MFCD09954830
Formula :	C8H5IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	USQDOSUQXJGECF-UHFFFAOYSA-N
M.W :	288.04	Pubchem ID :	34176106
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.91
TPSA :	65.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.543 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	4.53 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0236 mg/ml ; 0.0000818 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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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