69655-76-1 1,3,5,7,9,11,13,15-Octavinyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15

Introduction

CAS No. :	69655-76-1	MDL No. :	MFCD24450214
Formula :	C16H24O12Si8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZWCNRMDCQDJIRL-UHFFFAOYSA-N
M.W :	633.04	Pubchem ID :	144364
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	140.63
TPSA :	110.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.84
Log Po/w (XLOGP3) :	7.95
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	-5.66
Log Po/w (SILICOS-IT) :	-8.06
Consensus Log Po/w :	0.33

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.25
Solubility :	0.0000036 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.13
Solubility :	0.0000000473 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-0.79
Solubility :	104.0 mg/ml ; 0.164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	8.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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