(Z)-2-((4R,5S,6S)-4,5-Dihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H

Introduction

CAS No. :	63492-69-3	MDL No. :	MFCD20527295
Formula :	C14H19NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	329.30	Pubchem ID :	-
Synonyms :	NSC 290807;Griffonin;Griffonia simplicifolia extracts	Chemical Name :	(Z)-2-((4R,5S,6S)-4,5-Dihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)cyclohex-2-en-1-ylidene)acetonitrile

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	73.13
TPSA :	163.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-3.29
Log Po/w (WLOGP) :	-3.09
Log Po/w (MLOGP) :	-3.05
Log Po/w (SILICOS-IT) :	-2.73
Consensus Log Po/w :	-2.24

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.39
Solubility :	807.0 mg/ml ; 2.45 mol/l
Class :	Highly soluble
Log S (Ali) :	0.43
Solubility :	879.0 mg/ml ; 2.67 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.85
Solubility :	233000.0 mg/ml ; 708.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.55

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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