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[ CAS No. 171752-68-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 171752-68-4
Chemical Structure| 171752-68-4
Structure of 171752-68-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 171752-68-4 ]

CAS No. :171752-68-4 MDL No. :MFCD09842269
Formula : C20H19ClN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ROYJOKDTCKPQHK-KQKCUOLZSA-N
M.W : 386.83 Pubchem ID :11417803
Synonyms :

Calculated chemistry of [ 171752-68-4 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 106.05
TPSA : 72.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.81
Solubility : 0.00594 mg/ml ; 0.0000153 mol/l
Class : Moderately soluble
Log S (Ali) : -4.97
Solubility : 0.00418 mg/ml ; 0.0000108 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.01
Solubility : 0.000377 mg/ml ; 0.000000975 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.76

Safety of [ 171752-68-4 ]

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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