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[ CAS No. 872573-93-8 ] {[proInfo.proName]}

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Chemical Structure| 872573-93-8
Chemical Structure| 872573-93-8
Structure of 872573-93-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 872573-93-8 ]

CAS No. :872573-93-8 MDL No. :MFCD17392573
Formula : C18H13N3OS2 Boiling Point : -
Linear Structure Formula :- InChI Key :XOLMRFUGOINFDQ-YBEGLDIGSA-N
M.W : 351.45 Pubchem ID :135400873
Synonyms :

Calculated chemistry of [ 872573-93-8 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.06
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 104.11
TPSA : 107.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 5.41
Consensus Log Po/w : 3.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00924 mg/ml ; 0.0000263 mol/l
Class : Moderately soluble
Log S (Ali) : -5.71
Solubility : 0.000688 mg/ml ; 0.00000196 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.8
Solubility : 0.0000562 mg/ml ; 0.00000016 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.53

Safety of [ 872573-93-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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