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[ CAS No. 1003886-05-2 ] {[proInfo.proName]}

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Chemical Structure| 1003886-05-2
Chemical Structure| 1003886-05-2
Structure of 1003886-05-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1003886-05-2 ]

CAS No. :1003886-05-2 MDL No. :MFCD28015909
Formula : C25H28N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RSBSWYBZVIWBOP-VXKWHMMOSA-N
M.W : 388.50 Pubchem ID :24746421
Synonyms :

Calculated chemistry of [ 1003886-05-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.44
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 123.17
TPSA : 43.18 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.2
Log Po/w (XLOGP3) : 4.91
Log Po/w (WLOGP) : 3.87
Log Po/w (MLOGP) : 4.28
Log Po/w (SILICOS-IT) : 6.64
Consensus Log Po/w : 4.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.25
Solubility : 0.00217 mg/ml ; 0.00000559 mol/l
Class : Moderately soluble
Log S (Ali) : -5.55
Solubility : 0.00109 mg/ml ; 0.0000028 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.78
Solubility : 0.00000648 mg/ml ; 0.0000000167 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.76

Safety of [ 1003886-05-2 ]

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