4-Oxo-1,4-dihydroquinazoline-6-carboxamide

Introduction

CAS No. :	150454-06-1	MDL No. :	N/A
Formula :	C9H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHVBOKXTTGPSGM-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	135518051
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.46
TPSA :	88.84 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	10.5 mg/ml ; 0.0556 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	16.7 mg/ml ; 0.0884 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.282 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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

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