Spiro[isochroman-1,4'-piperidine] 2,2,2-trifluoroacetate

Introduction

CAS No. :	1914148-51-8	MDL No. :	MFCD29477761
Formula :	C15H18F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSFLQNONWWVEEL-UHFFFAOYSA-N
M.W :	317.30	Pubchem ID :	118705167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.56
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.91 mg/ml ; 0.00917 mol/l
Class :	Soluble
Log S (Ali) :	-0.94
Solubility :	36.7 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.024 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

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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