6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	135481-57-1	MDL No. :	MFCD06657750
Formula :	C14H15N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTFWHSOMLHCMRJ-UHFFFAOYSA-N
M.W :	257.29	Pubchem ID :	352341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.41
TPSA :	68.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.41 mg/ml ; 0.00936 mol/l
Class :	Soluble
Log S (Ali) :	-1.42
Solubility :	9.67 mg/ml ; 0.0376 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.0071 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

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

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