1003886-05-2 (4S,4'S)-2,2'-(Cyclopentane-1,1-diyl)bis(4-benzyl-4,5-dihydrooxazole)

Introduction

CAS No. :	1003886-05-2	MDL No. :	MFCD28015909
Formula :	C25H28N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSBSWYBZVIWBOP-VXKWHMMOSA-N
M.W :	388.50	Pubchem ID :	24746421
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.17
TPSA :	43.18 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.2
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	6.64
Consensus Log Po/w :	4.78

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00217 mg/ml ; 0.00000559 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.00109 mg/ml ; 0.0000028 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.78
Solubility :	0.00000648 mg/ml ; 0.0000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.76

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

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