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[ CAS No. 844884-99-7 ] {[proInfo.proName]}

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Chemical Structure| 844884-99-7
Chemical Structure| 844884-99-7
Structure of 844884-99-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 844884-99-7 ]

CAS No. :844884-99-7 MDL No. :MFCD06201493
Formula : C15H13ClOS Boiling Point : -
Linear Structure Formula :- InChI Key :OXECCTFHEDCJGL-UHFFFAOYSA-N
M.W : 276.78 Pubchem ID :2757528
Synonyms :

Calculated chemistry of [ 844884-99-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.85
TPSA : 42.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 4.77
Log Po/w (WLOGP) : 4.68
Log Po/w (MLOGP) : 4.3
Log Po/w (SILICOS-IT) : 4.97
Consensus Log Po/w : 4.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.79
Solubility : 0.00448 mg/ml ; 0.0000162 mol/l
Class : Moderately soluble
Log S (Ali) : -5.39
Solubility : 0.00113 mg/ml ; 0.00000407 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.38
Solubility : 0.000115 mg/ml ; 0.000000417 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 844884-99-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:
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