883984-95-0 Benzyl 7'-chloro-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-

Introduction

CAS No. :	883984-95-0	MDL No. :	MFCD19703288
Formula :	C19H18ClN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTFWVGMXDFRSMY-UHFFFAOYSA-N
M.W :	387.82	Pubchem ID :	59165781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.6
TPSA :	80.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0231 mg/ml ; 0.0000596 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.0154 mg/ml ; 0.0000396 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000548 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

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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