Methyl 4-oxo-3,4-dihydroquinazoline-7-carboxylate

Introduction

CAS No. :	313535-84-1	MDL No. :	MFCD00681283
Formula :	C10H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RUSVJCCYUALGPZ-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	135481487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.64
TPSA :	72.05 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.83 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	4.0 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0982 mg/ml ; 0.000481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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