Ammonium pyrrolidine-1-carbodithioate

Introduction

CAS No. :	5108-96-3	MDL No. :	MFCD00012720
Formula :	C5H12N2S2	Boiling Point :	-
Linear Structure Formula :	(CH2)4NCS2H·NH3	InChI Key :	-
M.W :	164.29	Pubchem ID :	-
Synonyms :	Pyrrolidinedithiocarbamate ammonium；Ammonium pyrrolidinedithiocarbamate;MUN 08963;Ammonium 1-Pyrrolidinecarbodithioate. PDTC. APDC.;Pyrrolidinedithiocarbamate;Pyrrolidinedithiocarbamic Acid (ammonium salt);Pyrrolidine dithiocarbamic acid ammonium salt;PDTC;APDC	Chemical Name :	Ammonium pyrrolidine-1-carbodithioate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.93
TPSA :	35.33 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-3.99
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	8.3 mg/ml ; 0.0505 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	12.4 mg/ml ; 0.0753 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	44.5 mg/ml ; 0.271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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