Diallyldisulfide

Introduction

CAS No. :	2179-57-9	MDL No. :
Formula :	C6H10S2	Boiling Point :	-
Linear Structure Formula :	(CH2CHCH2S)2	InChI Key :	PFRGXCVKLLPLIP-UHFFFAOYSA-N
M.W :	146.27	Pubchem ID :	16590
Synonyms :	DADS;NSC 29228;Garlicin	Chemical Name :	Diallyldisulfide

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.19
TPSA :	50.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.3 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-2.9
Solubility :	0.186 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.42 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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