Sodium dibenzylcarbamodithioate

Introduction

CAS No. :	55310-46-8	MDL No. :	MFCD00066462
Formula :	C15H14NNaS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYCPTMLDBVIIES-UHFFFAOYSA-M
M.W :	295.40	Pubchem ID :	4676203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.5
TPSA :	35.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.2
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0163 mg/ml ; 0.000055 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.0138 mg/ml ; 0.0000468 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00141 mg/ml ; 0.00000476 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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