Spiro[isochroman-1,4'-piperidine] hydrochloride

Introduction

CAS No. :	173943-98-1	MDL No. :	MFCD20134157
Formula :	C13H18ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWYYADXYFYGPPO-UHFFFAOYSA-N
M.W :	239.74	Pubchem ID :	53350303
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.83
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.206 mg/ml ; 0.00086 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.943 mg/ml ; 0.00393 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0181 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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