6,6'-dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarbaldehyde

Introduction

CAS No. :	2092-49-1	MDL No. :	MFCD00156888
Formula :	C16H14O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NSTQUZVZBUTVPY-UHFFFAOYSA-N
M.W :	302.28	Pubchem ID :	95086
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.68
TPSA :	93.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.418 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.163 mg/ml ; 0.000538 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0375 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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