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[ CAS No. 28948-58-5 ] {[proInfo.proName]}

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Chemical Structure| 28948-58-5
Chemical Structure| 28948-58-5
Structure of 28948-58-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28948-58-5 ]

CAS No. :28948-58-5 MDL No. :MFCD04973300
Formula : C7H4ClNS Boiling Point : No data available
Linear Structure Formula :- InChI Key :HRHLEPHFARWKKU-UHFFFAOYSA-N
M.W : 169.63 Pubchem ID :15914129
Synonyms :
Chemical Name :7-Chlorothieno[2,3-c]pyridine

Calculated chemistry of [ 28948-58-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.63
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.0774 mg/ml ; 0.000456 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.0755 mg/ml ; 0.000445 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0447 mg/ml ; 0.000264 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 28948-58-5 ]

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