2,2-Bis[(4S)-4-benzyl-2-oxazolin-2-yl]propane

Introduction

CAS No. :	176706-98-2	MDL No. :	MFCD30343613
Formula :	C23H26N2O2	Boiling Point :	-
Linear Structure Formula :	(CH3)2C(C3H3NO(CH2C6H5))2	InChI Key :	GAKCKAKYRQUVRK-PMACEKPBSA-N
M.W :	362.46	Pubchem ID :	11125615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.67
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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.19
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	6.07
Consensus Log Po/w :	4.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00568 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00327 mg/ml ; 0.00000902 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.25
Solubility :	0.0000206 mg/ml ; 0.0000000569 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.64

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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