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2-Amino-3,7-dihydro-6H-purine-6-thione

2-Amino-3,7-dihydro-6H-purine-6-thione

CAS No. :154-42-7MDL No. :MFCD02730136Formula :C5H5N5SBoiling Point :-Linear Structure Formula :-InChI Key :WYWHKKSPHMUB

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CAS No. :154-42-7 Brand :Qitai
Formula :C5H5N5S M.W :167.19

Introduction

CAS No. :154-42-7 MDL No. :MFCD02730136
Formula : C5H5N5S Boiling Point : -
Linear Structure Formula :- InChI Key :WYWHKKSPHMUBEB-UHFFFAOYSA-N
M.W : 167.19 Pubchem ID :2723601
Synonyms :
Thioguanine;2-Amino-6-purinethiol;6Mercapto2aminopurine;6HPurine6thione 2amino17dihydro (9CI);6 Thioguanine;6 Mercaptoguanine;2Amino 6MP;WR1141;BW 5071;Tabloid;6-TG;NSC 76504;NSC 752
Chemical Name :2-Amino-3,7-dihydro-6H-purine-6-thione

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.17
TPSA : 107.22 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.16
Log Po/w (XLOGP3) : -1.11
Log Po/w (WLOGP) : -2.48
Log Po/w (MLOGP) : -0.32
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : -0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.18
Solubility : 111.0 mg/ml ; 0.665 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 37.3 mg/ml ; 0.223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.69
Solubility : 34.2 mg/ml ; 0.205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.85
Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

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