2,2-Disulfanediyldianiline

Introduction

CAS No. :	1141-88-4	MDL No. :	MFCD00007703
Formula :	C12H12N2S2	Boiling Point :	No data available
Linear Structure Formula :	H2NC6H4S2C6H4NH2	InChI Key :	YYYOQURZQWIILK-UHFFFAOYSA-N
M.W :	248.37	Pubchem ID :	14358
Synonyms :		Chemical Name :	2,2-Disulfanediyldianiline

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.41
TPSA :	102.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0545 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (Ali) :	-4.87
Solubility :	0.00334 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.00938 mg/ml ; 0.0000378 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P280-P305+P351+P338-P310-P330-P403-P501	UN#:	3077
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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