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[ CAS No. 383875-59-0 ] {[proInfo.proName]}

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Chemical Structure| 383875-59-0
Chemical Structure| 383875-59-0
Structure of 383875-59-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 383875-59-0 ]

CAS No. :383875-59-0 MDL No. :MFCD10697640
Formula : C8H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XZFBLEDAMKMVEG-UHFFFAOYSA-N
M.W : 180.59 Pubchem ID :18400607
Synonyms :

Calculated chemistry of [ 383875-59-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.49
TPSA : 45.75 ?2

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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 0.94
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.515 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.869 mg/ml ; 0.00481 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0606 mg/ml ; 0.000336 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 383875-59-0 ]

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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