4,4'-(2,3-Dimethylbutane-1,4-diyl)bis(benzene-1,2-diol)

Introduction

CAS No. :	500-38-9	MDL No. :	MFCD00002206
Formula :	C18H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCZKYJDFEPMADG-UHFFFAOYSA-N
M.W :	302.36	Pubchem ID :	4534
Synonyms :	NDGA;NSC 4291	Chemical Name :	4,4'-(2,3-Dimethylbutane-1,4-diyl)bis(benzene-1,2-diol)

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	88.02
TPSA :	80.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.00948 mg/ml ; 0.0000314 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000572 mg/ml ; 0.00000189 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0157 mg/ml ; 0.000052 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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