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[ CAS No. 180200-66-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 180200-66-2
Chemical Structure| 180200-66-2
Structure of 180200-66-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 180200-66-2 ]

CAS No. :180200-66-2 MDL No. :MFCD22373645
Formula : C38H50F2N6O11 Boiling Point : -
Linear Structure Formula :- InChI Key :RMJMZKDEVNTXHE-UHFFFAOYSA-N
M.W : 804.83 Pubchem ID :5282384
Synonyms :
AM-1155 sesquihydrate;BMS-206584 sesquihydrate;PD135432 sesquihydrate

Calculated chemistry of [ 180200-66-2 ]

Physicochemical Properties

Num. heavy atoms : 57
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 15.0
Num. H-bond donors : 7.0
Molar Refractivity : 222.23
TPSA : 195.29 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.9
Log Po/w (XLOGP3) : -0.96
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : -1.44
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.5

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0889 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 1.78 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.14 mg/ml ; 0.000174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.08

Safety of [ 180200-66-2 ]

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:
Same Skeleton Products
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