519032-08-7|Methyl 2-(2-(((benzyloxy)carbonyl)amino)propan-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidi

Introduction

CAS No. :	519032-08-7	MDL No. :	MFCD12026362
Formula :	C17H19N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIVUTAZNLHLBAN-UHFFFAOYSA-N
M.W :	361.35	Pubchem ID :	135446261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	90.4
TPSA :	130.87 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.19 mg/ml ; 0.000525 mol/l
Class :	Soluble
Log S (Ali) :	-4.58
Solubility :	0.00945 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0347 mg/ml ; 0.0000959 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.32

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

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