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[ CAS No. 1415761-30-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1415761-30-6
Chemical Structure| 1415761-30-6
Chemical Structure| 1415761-30-6
Structure of 1415761-30-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1415761-30-6 ]

CAS No. :1415761-30-6 MDL No. :MFCD34165698
Formula : C10H5N3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :LHUPKZULYGTQRS-UHFFFAOYSA-N
M.W : 231.30 Pubchem ID :134946812
Synonyms :

Calculated chemistry of [ 1415761-30-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.65
TPSA : 98.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.5
Log Po/w (SILICOS-IT) : 4.86
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.113 mg/ml ; 0.000488 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0413 mg/ml ; 0.000179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.44
Solubility : 0.00848 mg/ml ; 0.0000366 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 1415761-30-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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