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[ CAS No. 190595-65-4 ] {[proInfo.proName]}

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Chemical Structure| 190595-65-4
Chemical Structure| 190595-65-4
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Product Details of [ 190595-65-4 ]

CAS No. :190595-65-4 MDL No. :MFCD13185976
Formula : C31H25F2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BVYNXBNCXPJQCW-PQHLKRTFSA-N
M.W : 497.53 Pubchem ID :10720110
Synonyms :

Calculated chemistry of [ 190595-65-4 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.16
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 141.19
TPSA : 46.61 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.47
Log Po/w (XLOGP3) : 5.89
Log Po/w (WLOGP) : 6.89
Log Po/w (MLOGP) : 5.84
Log Po/w (SILICOS-IT) : 7.04
Consensus Log Po/w : 6.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.52
Solubility : 0.00015 mg/ml ; 0.000000301 mol/l
Class : Poorly soluble
Log S (Ali) : -6.64
Solubility : 0.000113 mg/ml ; 0.000000228 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.83
Solubility : 0.0000000074 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.69

Safety of [ 190595-65-4 ]

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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