2-(Phenyl(phenylamino)methyl)cyclohexanone

Introduction

CAS No. :	737-47-3	MDL No. :	MFCD00488518
Formula :	C19H21NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITYLIHBJQIGSFJ-UHFFFAOYSA-N
M.W :	279.38	Pubchem ID :	275912
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.16
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0121 mg/ml ; 0.0000432 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.5
Solubility :	0.00884 mg/ml ; 0.0000316 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.000129 mg/ml ; 0.00000046 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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