7-Benzyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

Introduction

CAS No. :	62259-92-1	MDL No. :	MFCD22552967
Formula :	C15H17N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HSHFWFQDSHKRIT-UHFFFAOYSA-N
M.W :	255.32	Pubchem ID :	135553026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.55
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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.71 mg/ml ; 0.0067 mol/l
Class :	Soluble
Log S (Ali) :	-1.26
Solubility :	13.9 mg/ml ; 0.0543 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00233 mg/ml ; 0.00000914 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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

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