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[ CAS No. 890842-28-1 ] {[proInfo.proName]}

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Chemical Structure| 890842-28-1
Chemical Structure| 890842-28-1
Structure of 890842-28-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 890842-28-1 ]

CAS No. :890842-28-1 MDL No. :MFCD12828779
Formula : C25H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WVSBGSNVCDAMCF-UHFFFAOYSA-N
M.W : 382.45 Pubchem ID :25022668
Synonyms :

Calculated chemistry of [ 890842-28-1 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 116.0
TPSA : 65.98 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 : No
Log Kp (skin permeation) : -4.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 6.08
Log Po/w (WLOGP) : 6.25
Log Po/w (MLOGP) : 4.38
Log Po/w (SILICOS-IT) : 5.89
Consensus Log Po/w : 4.92

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.31
Solubility : 0.000186 mg/ml ; 0.000000486 mol/l
Class : Poorly soluble
Log S (Ali) : -7.25
Solubility : 0.0000217 mg/ml ; 0.0000000568 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.41
Solubility : 0.00000148 mg/ml ; 0.0000000039 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.0

Safety of [ 890842-28-1 ]

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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