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[ CAS No. 1392218-82-4 ] {[proInfo.proName]}

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Chemical Structure| 1392218-82-4
Chemical Structure| 1392218-82-4
Structure of 1392218-82-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1392218-82-4 ]

CAS No. :1392218-82-4 MDL No. :MFCD21603770
Formula : C10H14ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :XDTASUXSWBNHHX-FVGYRXGTSA-N
M.W : 199.68 Pubchem ID :71711146
Synonyms :

Calculated chemistry of [ 1392218-82-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.23
TPSA : 35.25 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.372 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.709 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.351 mg/ml ; 0.00176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 1392218-82-4 ]

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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