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[ CAS No. 1610358-53-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1610358-53-6
Chemical Structure| 1610358-53-6
Structure of 1610358-53-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1610358-53-6 ]

CAS No. :1610358-53-6 MDL No. :MFCD31619237
Formula : C19H18F2N4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :YZCUMZWULWOUMD-UHFFFAOYSA-N
M.W : 404.43 Pubchem ID :74767009
Synonyms :
(±)-BAY-1251152;(±)-VIP152

Calculated chemistry of [ 1610358-53-6 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.16
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 104.86
TPSA : 96.34 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 4.25
Log Po/w (WLOGP) : 5.9
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 3.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.1
Solubility : 0.00318 mg/ml ; 0.00000786 mol/l
Class : Moderately soluble
Log S (Ali) : -5.98
Solubility : 0.000419 mg/ml ; 0.00000104 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.2
Solubility : 0.00000253 mg/ml ; 0.0000000062 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.8

Safety of [ 1610358-53-6 ]

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

Application In Synthesis of [ 1610358-53-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1610358-53-6 ]
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