120014-07-5|2-((1-Benzylpiperidin-4-yl)methylene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	120014-07-5	MDL No. :	MFCD08693144
Formula :	C24H27NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LPMOTUSFDTTWJL-UDWIEESQSA-N
M.W :	377.48	Pubchem ID :	10762160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.83
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00597 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00748 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.76
Solubility :	0.0000661 mg/ml ; 0.000000175 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.57

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

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