4-Chloro-7-methoxy-6-nitroquinazoline

Introduction

CAS No. :	55496-69-0	MDL No. :	MFCD11869864
Formula :	C9H6ClN3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MJFJWOAETHEGGW-UHFFFAOYSA-N
M.W :	239.62	Pubchem ID :	10490187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.86
TPSA :	80.83 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.188 mg/ml ; 0.000785 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0555 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0833 mg/ml ; 0.000348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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