1,3-Diisopropoxybenzene

Introduction

CAS No. :	79128-08-8	MDL No. :	MFCD07784412
Formula :	C12H18O2	Boiling Point :	No data available
Linear Structure Formula :	C6H4(OCH(CH3)2)2	InChI Key :	REKFSOLBSHAFDG-UHFFFAOYSA-N
M.W :	194.27	Pubchem ID :	10985468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.65
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	3.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0617 mg/ml ; 0.000318 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0249 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0577 mg/ml ; 0.000297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.68

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

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