2-((7-Methoxy-4-methylquinazolin-2-yl)amino)-5,6-dimethylpyrimidin-4(3H)-one

Introduction

CAS No. :	374913-63-0	MDL No. :	MFCD02233199
Formula :	C16H17N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQJIYKXTEMDJFM-UHFFFAOYSA-N
M.W :	311.34	Pubchem ID :	135444382
Synonyms :	DDD00107587	Chemical Name :	2-((7-Methoxy-4-methylquinazolin-2-yl)amino)-5,6-dimethylpyrimidin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.89
TPSA :	92.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.207 mg/ml ; 0.000665 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.158 mg/ml ; 0.000507 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000145 mg/ml ; 0.000000465 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

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

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