(4S,4'S)-2,2'-[2Phenyl-1-(phenylmethyl)ethylidene]bis[4,5-dihydro-4-phenyl-Oxazole

Introduction

CAS No. :	319489-87-7	MDL No. :	N/A
Formula :	C33H30N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUHWEWXNPGCLJE-LOYHVIPDSA-N
M.W :	486.60	Pubchem ID :	23659741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.21
Num. rotatable bonds :	8
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) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	6.66
Log Po/w (WLOGP) :	5.39
Log Po/w (MLOGP) :	5.4
Log Po/w (SILICOS-IT) :	8.12
Consensus Log Po/w :	5.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.0
Solubility :	0.0000481 mg/ml ; 0.0000000989 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.37
Solubility :	0.0000208 mg/ml ; 0.0000000428 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.39
Solubility :	0.000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.33

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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