tert-Butyl 6-bromo-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate

Introduction

CAS No. :	690632-38-3	MDL No. :	MFCD05865132
Formula :	C18H22BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUKYLVHOLKDNGX-UHFFFAOYSA-N
M.W :	396.28	Pubchem ID :	2794759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.42
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0165 mg/ml ; 0.0000415 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0262 mg/ml ; 0.0000662 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.00428 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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