(4S,4'S)-2,2'-(Cyclohexane-1,1-diyl)bis(4-(tert-butyl)-4,5-dihydrooxazole)

Introduction

CAS No. :	298693-04-6	MDL No. :	MFCD32201212
Formula :	C20H34N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKMZKCPMCVOKEV-HUUCEWRRSA-N
M.W :	334.50	Pubchem ID :	10782968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.32
TPSA :	43.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.28
Log Po/w (XLOGP3) :	5.0
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	5.65
Consensus Log Po/w :	4.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.0053 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.65
Solubility :	0.000755 mg/ml ; 0.00000226 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00709 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.18

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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