518048-03-8|2-(2-Aminopropan-2-yl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine

Introduction

CAS No. :	518048-03-8	MDL No. :	MFCD10698741
Formula :	C16H19FN4O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AQLZTHZLYFFVIJ-UHFFFAOYSA-N
M.W :	334.35	Pubchem ID :	54721880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	86.39
TPSA :	110.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.49 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	1.01 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0219 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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