1'H-Spiro[piperidine-4,4'-quinazolin]-2'(3'H)-one

Introduction

CAS No. :	635713-68-7	MDL No. :	MFCD11045505
Formula :	C12H15N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CFLDCJYCZAHJCK-UHFFFAOYSA-N
M.W :	217.27	Pubchem ID :	49760350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	72.55
TPSA :	53.16 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.11 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	17.5 mg/ml ; 0.0807 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0174 mg/ml ; 0.00008 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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