1-Tritylpiperidin-4-one

Introduction

CAS No. :	112257-60-0	MDL No. :	MFCD01108849
Formula :	C24H23NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TTWLMWSWSQUXDB-UHFFFAOYSA-N
M.W :	341.45	Pubchem ID :	2748414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.2
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	4.03
Log Po/w (SILICOS-IT) :	5.11
Consensus Log Po/w :	4.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00365 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.01 mg/ml ; 0.0000293 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.00000298 mg/ml ; 0.0000000087 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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

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