6-Chloro-4-oxo-1,4-dihydroquinazoline-2-carboxylic acid

Introduction

CAS No. :	480451-49-8	MDL No. :	MFCD17926275
Formula :	C9H5ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LHAAEYMCOXCPOK-UHFFFAOYSA-N
M.W :	224.60	Pubchem ID :	135742223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.33
TPSA :	83.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.768 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.534 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.131 mg/ml ; 0.000585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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