Sodium (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxyp

Introduction

CAS No. :	130-40-5	MDL No. :	MFCD00065362
Formula :	C17H20N4NaO9P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	478.33	Pubchem ID :	-
Synonyms :	FMN-Na;Riboflavin 5'-phosphate sodium;Riboflavin 5-phosphate sodium;Hyryl;Riboflavin Sodium Phosphate;FMN;riboflavin-5'-phosphate;Flavin mononucleotide;Vitamin B2 Phosphate Sodium Salt	Chemical Name :	Sodium (2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl hydrogen phosphate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.41
Num. rotatable bonds :	7
Num. H-bond acceptors :	11.0
Num. H-bond donors :	5.0
Molar Refractivity :	106.37
TPSA :	220.73 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) :	-11.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-17.19
Log Po/w (XLOGP3) :	-2.56
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	-4.52

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	42.2 mg/ml ; 0.0882 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	14.1 mg/ml ; 0.0295 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	8.89 mg/ml ; 0.0186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.42

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

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