2089316-22-1 2-Chloro-7-iodoquinazoline

Introduction

CAS No. :	2089316-22-1	MDL No. :	MFCD30528644
Formula :	C8H4ClIN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OACROEMKWMRRHG-UHFFFAOYSA-N
M.W :	290.49	Pubchem ID :	122129829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.27
TPSA :	25.78 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0246 mg/ml ; 0.0000847 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.08
Solubility :	0.241 mg/ml ; 0.00083 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00377 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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