4-(Dibenzylamino)cyclohexanone hydrochloride

Introduction

CAS No. :	1416352-02-7	MDL No. :	MFCD22421636
Formula :	C20H24ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUTOCKYAXGAJTC-UHFFFAOYSA-N
M.W :	329.86	Pubchem ID :	66570716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.49
TPSA :	20.31 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00749 mg/ml ; 0.0000227 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.0123 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000138 mg/ml ; 0.00000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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