N,N'-(cis-Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)

Introduction

CAS No. :	1597403-48-9	MDL No. :	MFCD30730068
Formula :	C22H24Cl2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	451.34	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.12
TPSA :	76.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	4.15
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00214 mg/ml ; 0.00000475 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.18
Solubility :	0.000296 mg/ml ; 0.000000655 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.0000137 mg/ml ; 0.0000000304 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.32

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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