101020-79-5 SAMe-1,4-Butanedisulfonate

Introduction

CAS No. :	101020-79-5	MDL No. :	MFCD11111819
Formula :	C42H74N12O28S8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWARKYOPJRNOOU-RLUFNZFXSA-N
M.W :	1451.62	Pubchem ID :	73555139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	90
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.71
Num. rotatable bonds :	29
Num. H-bond acceptors :	36.0
Num. H-bond donors :	14.0
Molar Refractivity :	320.43
TPSA :	798.02 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) :	-24.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-12.55
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-10.2
Log Po/w (SILICOS-IT) :	-3.37
Consensus Log Po/w :	-5.24

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	6.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.83
Solubility :	9870.0 mg/ml ; 6.8 mol/l
Class :	Highly soluble
Log S (Ali) :	-3.29
Solubility :	0.751 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	501.0 mg/ml ; 0.345 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	10.0

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

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