6-Bromospiro[chroman-2,4'-piperidin]-4-one hydrochloride

Introduction

CAS No. :	921760-46-5	MDL No. :	MFCD11973581
Formula :	C13H15BrClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITHQWBXTVUNUDX-UHFFFAOYSA-N
M.W :	332.62	Pubchem ID :	66649536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.55
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0401 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.178 mg/ml ; 0.000534 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00471 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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