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[ CAS No. 201004-29-7 ] {[proInfo.proName]}

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Chemical Structure| 201004-29-7
Chemical Structure| 201004-29-7
Structure of 201004-29-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 201004-29-7 ]

CAS No. :201004-29-7 MDL No. :MFCD00672333
Formula : C24H31ClN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 446.97 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 201004-29-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.42
Num. rotatable bonds : 11
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 122.24
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.02
Log Po/w (XLOGP3) : 4.61
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.08
Solubility : 0.00375 mg/ml ; 0.0000084 mol/l
Class : Moderately soluble
Log S (Ali) : -5.92
Solubility : 0.000533 mg/ml ; 0.00000119 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.27
Solubility : 0.0000239 mg/ml ; 0.0000000535 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.35

Safety of [ 201004-29-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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