1-(Cyclopropylmethyl)-3-hydroxyquinazoline-2,4(1H,3H)-dione

Introduction

CAS No. :	1995893-58-7	MDL No. :	MFCD31812378
Formula :	C12H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAFLWTUYSKADJS-UHFFFAOYSA-N
M.W :	232.24	Pubchem ID :	121231495
Synonyms :	FEN1 Inhibitor C2;JUN93587	Chemical Name :	1-(Cyclopropylmethyl)-3-hydroxyquinazoline-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.58
TPSA :	64.23 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.28 mg/ml ; 0.00553 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	2.27 mg/ml ; 0.00976 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.73 mg/ml ; 0.0118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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