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[ CAS No. 135261-74-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135261-74-4
Chemical Structure| 135261-74-4
Structure of 135261-74-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 135261-74-4 ]

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Product Details of [ 135261-74-4 ]

CAS No. :135261-74-4 MDL No. :MFCD01697013
Formula : C20H28ClNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YWZCEYHTWKUNMW-UHFFFAOYSA-N
M.W : 365.89 Pubchem ID :3070705
Synonyms :

Calculated chemistry of [ 135261-74-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.4
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 103.94
TPSA : 41.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.3
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 2.89
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00965 mg/ml ; 0.0000264 mol/l
Class : Moderately soluble
Log S (Ali) : -4.89
Solubility : 0.00467 mg/ml ; 0.0000128 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.96
Solubility : 0.000401 mg/ml ; 0.0000011 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.34

Safety of [ 135261-74-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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