Diisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate

Introduction

CAS No. :	115118-68-8	MDL No. :	MFCD06742779
Formula :	C14H24O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	288.34	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.82
TPSA :	71.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.76 mg/ml ; 0.0061 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.38 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.66 mg/ml ; 0.00574 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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