202189-76-2 4-(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl 4-methylbenzenesulfonate

Introduction

CAS No. :	202189-76-2	MDL No. :	MFCD11046409
Formula :	C23H29NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGUOPDZOVDIWLE-UHFFFAOYSA-N
M.W :	415.55	Pubchem ID :	29949835
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.4
TPSA :	73.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.36
Log Po/w (XLOGP3) :	4.52
Log Po/w (WLOGP) :	5.13
Log Po/w (MLOGP) :	4.03
Log Po/w (SILICOS-IT) :	5.49
Consensus Log Po/w :	4.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00324 mg/ml ; 0.00000779 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.78
Solubility :	0.000687 mg/ml ; 0.00000165 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.88
Solubility :	0.00000554 mg/ml ; 0.0000000133 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.13

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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