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[ CAS No. 176530-47-5 ] {[proInfo.proName]}

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Chemical Structure| 176530-47-5
Chemical Structure| 176530-47-5
Structure of 176530-47-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 176530-47-5 ]

CAS No. :176530-47-5 MDL No. :MFCD01444000
Formula : C7H5ClN2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :YKVAWSVTEWXJGJ-UHFFFAOYSA-N
M.W : 216.71 Pubchem ID :1481007
Synonyms :

Calculated chemistry of [ 176530-47-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.15
TPSA : 79.32 ?2

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 : No
Log Kp (skin permeation) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0499 mg/ml ; 0.00023 mol/l
Class : Soluble
Log S (Ali) : -4.45
Solubility : 0.00761 mg/ml ; 0.0000351 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0415 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 176530-47-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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