3-Piperidin-4-yl-3,4-dihydro-1H-quinazolin-2-one

Introduction

CAS No. :	79098-75-2	MDL No. :	MFCD11043062
Formula :	C13H17N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSTFHYBYFDYWSD-UHFFFAOYSA-N
M.W :	231.29	Pubchem ID :	11042597
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.57
TPSA :	44.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.42 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	11.0 mg/ml ; 0.0475 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0836 mg/ml ; 0.000361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine