5-Chloro-3H-spiro[isobenzofuran-1,4'-piperidine] hydrochloride

Introduction

CAS No. :	1190965-20-8	MDL No. :	MFCD20921940
Formula :	C12H15Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFTNNBIFCJHYIW-UHFFFAOYSA-N
M.W :	260.16	Pubchem ID :	57346981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.03
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) :	2.49
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.131 mg/ml ; 0.000502 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.682 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.009 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

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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