160191-65-1 (4S,4'S)-(-)-2 2'-(3-PEntylidene)bis(4-isopropyloxazoline)

Introduction

CAS No. :	160191-65-1	MDL No. :	MFCD03427142
Formula :	C17H30N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIJFQTUSLZLNOP-ZIAGYGMSSA-N
M.W :	294.43	Pubchem ID :	10880944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.54
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.81
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0569 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00965 mg/ml ; 0.0000328 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0373 mg/ml ; 0.000127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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