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[ CAS No. 1998216-00-4 ] {[proInfo.proName]}

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Chemical Structure| 1998216-00-4
Chemical Structure| 1998216-00-4
Structure of 1998216-00-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1998216-00-4 ]

CAS No. :1998216-00-4 MDL No. :MFCD30187530
Formula : C11H15ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WUIPIWUUGYGNDI-UHFFFAOYSA-N
M.W : 242.70 Pubchem ID :122173515
Synonyms :

Calculated chemistry of [ 1998216-00-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.72
TPSA : 52.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.47
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.19
Solubility : 15.5 mg/ml ; 0.064 mol/l
Class : Very soluble
Log S (Ali) : -0.17
Solubility : 165.0 mg/ml ; 0.68 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.29 mg/ml ; 0.00532 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 1998216-00-4 ]

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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