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[ CAS No. 354112-08-6 ] {[proInfo.proName]}

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Chemical Structure| 354112-08-6
Chemical Structure| 354112-08-6
Structure of 354112-08-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 354112-08-6 ]

CAS No. :354112-08-6 MDL No. :MFCD10566080
Formula : C14H20ClN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LTXDXOMHOOIKAB-UHFFFAOYSA-N
M.W : 329.78 Pubchem ID :45790082
Synonyms :

Calculated chemistry of [ 354112-08-6 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.13
TPSA : 81.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.42
Log Po/w (XLOGP3) : 3.41
Log Po/w (WLOGP) : 3.81
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0557 mg/ml ; 0.000169 mol/l
Class : Soluble
Log S (Ali) : -4.8
Solubility : 0.00518 mg/ml ; 0.0000157 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.138 mg/ml ; 0.000419 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.76

Safety of [ 354112-08-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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