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[ CAS No. 127892-62-0 ] {[proInfo.proName]}

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Chemical Structure| 127892-62-0
Chemical Structure| 127892-62-0
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Product Details of [ 127892-62-0 ]

CAS No. :127892-62-0 MDL No. :MFCD08459057
Formula : C7H9ClN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NXAIFVHVBHMNJS-UHFFFAOYSA-N
M.W : 188.61 Pubchem ID :14770682
Synonyms :

Calculated chemistry of [ 127892-62-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.23
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.06 mg/ml ; 0.00562 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.65 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.58
Solubility : 4.95 mg/ml ; 0.0262 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 127892-62-0 ]

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