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5- (3,3-Dimethyl-1-triazenyl) imidazole-4-carboxamide

5- (3,3-Dimethyl-1-triazenyl) imidazole-4-carboxamide

CAS No. :4342-03-4MDL No. :MFCD00057167Formula :C6H10N6OBoiling Point :-Linear Structure Formula :-InChI Key :FDKXTQMXEQ

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CAS No. :4342-03-4 Brand :Qitai
Formula :C6H10N6O M.W :182.18

Introduction

CAS No. :4342-03-4 MDL No. :MFCD00057167
Formula : C6H10N6O Boiling Point : -
Linear Structure Formula :- InChI Key :FDKXTQMXEQVLRF-ZHACJKMWSA-N
M.W : 182.18 Pubchem ID :135398738
Synonyms :
Imidazole Carboxamide;NCI C04717;Fauldetic.;Detimedac;Deticene;Dacatic;US brand name: DTICDome. Foreign brand names: Asercit;Dakarbazin;DTIC;Biocarbazine;WR139007;NSC-45388
Chemical Name :5- (3,3-Dimethyl-1-triazenyl) imidazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.77
TPSA : 99.73 Ų

Pharmacokinetics

GI absorption : High
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) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.24
Log Po/w (XLOGP3) : -0.56
Log Po/w (WLOGP) : 0.07
Log Po/w (MLOGP) : -0.66
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : -0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.7
Solubility : 36.1 mg/ml ; 0.198 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 15.7 mg/ml ; 0.0862 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 16.9 mg/ml ; 0.0929 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65
Signal Word:Warning Class:N/A
Precautionary Statements:P501-P202-P201-P264-P280-P308+P313-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P405 UN#:N/A
Hazard Statements:H315-H319-H351 Packing Group:N/A
GHS Pictogram:

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