2,2'-Bis[(4S)-4-Benzyl-2-Oxazoline]

Introduction

CAS No. :	133463-88-4	MDL No. :	MFCD00191793
Formula :	C20H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIEQQWQZUYZCRJ-ROUUACIJSA-N
M.W :	320.39	Pubchem ID :	697622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.51
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0189 mg/ml ; 0.000059 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0143 mg/ml ; 0.0000447 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.45
Solubility :	0.000114 mg/ml ; 0.000000356 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.28

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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