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[ CAS No. 1396762-43-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1396762-43-8
Chemical Structure| 1396762-43-8
Chemical Structure| 1396762-43-8
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Product Details of [ 1396762-43-8 ]

CAS No. :1396762-43-8 MDL No. :MFCD22689764
Formula : C7H9N3OS Boiling Point : -
Linear Structure Formula :- InChI Key :KZVHUMBXYXCMDX-UHFFFAOYSA-N
M.W : 183.23 Pubchem ID :118798068
Synonyms :

Calculated chemistry of [ 1396762-43-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.48
TPSA : 96.25 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) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 0.39
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 8.53 mg/ml ; 0.0466 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 1.93 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 5.35 mg/ml ; 0.0292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 1396762-43-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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