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[ CAS No. 99094-20-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99094-20-9
Chemical Structure| 99094-20-9
Structure of 99094-20-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 99094-20-9 ]

CAS No. :99094-20-9 MDL No. :N/A
Formula : C26H22N2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 362.47 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 99094-20-9 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 119.59
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 6.6
Log Po/w (WLOGP) : 5.87
Log Po/w (MLOGP) : 5.15
Log Po/w (SILICOS-IT) : 5.22
Consensus Log Po/w : 5.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.62
Solubility : 0.0000878 mg/ml ; 0.000000242 mol/l
Class : Poorly soluble
Log S (Ali) : -7.49
Solubility : 0.0000117 mg/ml ; 0.0000000321 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.27
Solubility : 0.000000194 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.57

Safety of [ 99094-20-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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