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[ CAS No. 336119-88-1 ] {[proInfo.proName]}

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Chemical Structure| 336119-88-1
Chemical Structure| 336119-88-1
Structure of 336119-88-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 336119-88-1 ]

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Product Details of [ 336119-88-1 ]

CAS No. :336119-88-1 MDL No. :MFCD20482197
Formula : C19H20ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :OWYDWUOOPZRGNZ-UHFFFAOYSA-N
M.W : 341.83 Pubchem ID :22238798
Synonyms :

Calculated chemistry of [ 336119-88-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.26
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 98.86
TPSA : 60.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.2
Log Po/w (XLOGP3) : 3.45
Log Po/w (WLOGP) : 3.43
Log Po/w (MLOGP) : 3.49
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 3.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.36
Solubility : 0.0148 mg/ml ; 0.0000434 mol/l
Class : Moderately soluble
Log S (Ali) : -4.41
Solubility : 0.0133 mg/ml ; 0.0000389 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.43
Solubility : 0.000128 mg/ml ; 0.000000375 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.28

Safety of [ 336119-88-1 ]

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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