2,3-Dihydro-1H-spiro[isoquinoline-4,4'-piperidine] dihydrochloride

Introduction

CAS No. :	1588441-25-1	MDL No. :	MFCD26793567
Formula :	C13H20Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HTMHZEDALOUSBU-UHFFFAOYSA-N
M.W :	275.22	Pubchem ID :	71710948
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.43
TPSA :	24.06 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0749 mg/ml ; 0.000272 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.308 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0102 mg/ml ; 0.0000369 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

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

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