(4S,4'S,5R,5'R)-2,2'-(1-Methylethylidene)bis[4,5-dihydro-4,5-diphenyloxazole

Introduction

CAS No. :	157825-96-2	MDL No. :	MFCD30187376
Formula :	C33H30N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWWGNCSTEMMQOQ-VZNYXHRGSA-N
M.W :	486.60	Pubchem ID :	24866049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	155.03
TPSA :	43.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	6.88
Log Po/w (WLOGP) :	5.78
Log Po/w (MLOGP) :	5.4
Log Po/w (SILICOS-IT) :	7.55
Consensus Log Po/w :	5.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.28
Solubility :	0.0000258 mg/ml ; 0.000000053 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.6
Solubility :	0.0000123 mg/ml ; 0.0000000253 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.89
Solubility :	0.0000000062 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.54

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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