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[ CAS No. 65899-73-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65899-73-2
Chemical Structure| 65899-73-2
Structure of 65899-73-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65899-73-2 ]

CAS No. :65899-73-2 MDL No. :MFCD00057276
Formula : C16H13Cl3N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :QXHHHPZILQDDPS-UHFFFAOYSA-N
M.W : 387.71 Pubchem ID :5482
Synonyms :
UK-20349;(±)-Tioconazole;Vagistat.;Trosyl;Trosyd;Trosid;Trosderm;Mykontral;Monistat 1-Day;Gyno-Trosyd

Calculated chemistry of [ 65899-73-2 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.19
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.07
TPSA : 55.29 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.36
Log Po/w (XLOGP3) : 5.31
Log Po/w (WLOGP) : 5.39
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 5.88
Consensus Log Po/w : 4.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.71
Solubility : 0.00076 mg/ml ; 0.00000196 mol/l
Class : Moderately soluble
Log S (Ali) : -6.22
Solubility : 0.000232 mg/ml ; 0.000000599 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.09
Solubility : 0.0000314 mg/ml ; 0.0000000809 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.46

Safety of [ 65899-73-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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