7-Benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

Introduction

CAS No. :	62458-96-2	MDL No. :	MFCD09030048
Formula :	C14H15N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NBOPLUXBZUJFHI-UHFFFAOYSA-N
M.W :	241.29	Pubchem ID :	135723507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.59
TPSA :	48.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.83 mg/ml ; 0.0076 mol/l
Class :	Soluble
Log S (Ali) :	-1.28
Solubility :	12.8 mg/ml ; 0.0531 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00535 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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