Dimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate

Introduction

CAS No. :	73536-69-3	MDL No. :	MFCD01751431
Formula :	C20H18O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMZOMFYRADAWOG-UHFFFAOYSA-N
M.W :	418.35	Pubchem ID :	108213
Synonyms :	DDB	Chemical Name :	Dimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.55
TPSA :	107.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0378 mg/ml ; 0.0000903 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00752 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.0077 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.6

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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