(4S,4'S)-2,2'-[2-Phenyl-1-(phenylmethyl)ethylidene]bis[4-(1-methylethyl)-4,5-dihydrooxazole

Introduction

CAS No. :	444575-98-8	MDL No. :	MFCD07368373
Formula :	C27H34N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGUCYRUCOLTXBV-DNQXCXABSA-N
M.W :	418.57	Pubchem ID :	11258629
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	134.9
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) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.57
Log Po/w (XLOGP3) :	6.0
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	4.68
Log Po/w (SILICOS-IT) :	7.31
Consensus Log Po/w :	5.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.97
Solubility :	0.000445 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.68
Solubility :	0.0000866 mg/ml ; 0.000000207 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.07
Solubility :	0.00000356 mg/ml ; 0.0000000085 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.25

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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