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Tri(aziridin-1-yl)phosphine sulfide

Tri(aziridin-1-yl)phosphine sulfide

CAS No. :52-24-4MDL No. :Formula :C6H12N3PSBoiling Point :-Linear Structure Formula :-InChI Key :FOCVUCIESVLUNU-UHFFFAOY

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CAS No. :52-24-4 Brand :Qitai
Formula :C6H12N3PS M.W :189.22

Introduction

CAS No. :52-24-4 MDL No. :
Formula : C6H12N3PS Boiling Point : -
Linear Structure Formula :- InChI Key :FOCVUCIESVLUNU-UHFFFAOYSA-N
M.W : 189.22 Pubchem ID :5453
Synonyms :
NCI C01649;Tiofosyl;WR45312;Abbreviation: TSPA. Code name: WR 45312;TioTEF;Thiotef;Tespamine;Tespamin;Onco Tiotepa;Tifosyl. Foreign brand names: Ledertepa;Thioplex;Thiofozil;TESPA;STEPA;triethylene thiophosphoramide. US brand names: Girostan;thiophosphoramide;thiophosphamide;Girostan;AI3 24916;NSC 6396;Triethylenethiophosphoramide;Tiofosfamid
Chemical Name :Tri(aziridin-1-yl)phosphine sulfide

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.61
TPSA : 50.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : -0.33
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 13.4 mg/ml ; 0.0709 mol/l
Class : Very soluble
Log S (Ali) : -1.17
Solubility : 12.8 mg/ml ; 0.0675 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.23
Solubility : 325.0 mg/ml ; 1.72 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.6
Signal Word:Danger Class:6.1
Precautionary Statements:P201-P301+P310-P308+P313 UN#:2811
Hazard Statements:H301-H350 Packing Group:Ⅱ
GHS Pictogram:

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