2-Benzylidene-3-(cyclohexylamino)-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	15982-84-0	MDL No. :	MFCD20232928
Formula :	C22H23NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJDKPLZUXCIMIS-HKWRFOASSA-N
M.W :	317.42	Pubchem ID :	5475586
Synonyms :	NSC 150117;BCI	Chemical Name :	2-Benzylidene-3-(cyclohexylamino)-2,3-dihydro-1H-inden-1-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.63
TPSA :	29.1 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) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	4.25

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 :	0.00343 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.00263 mg/ml ; 0.0000083 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000399 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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