7,8-Dimethyl-10-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione

Introduction

CAS No. :	83-88-5	MDL No. :	MFCD00005022
Formula :	C17H20N4O6	Boiling Point :	-
Linear Structure Formula :	(CH3)2C10H2N4HO2CH2(CHOH)3CH2OH	InChI Key :	AUNGANRZJHBGPY-SCRDCRAPSA-N
M.W :	376.36	Pubchem ID :	493570
Synonyms :	Vitamin B2;E101;Lactoflavin.;Riboflavin, Vitamin B2, Vitamin G	Chemical Name :	7,8-Dimethyl-10-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.41
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	96.99
TPSA :	161.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-1.46
Log Po/w (WLOGP) :	-1.68
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	-0.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	18.5 mg/ml ; 0.0493 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	14.0 mg/ml ; 0.0372 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.903 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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