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[ CAS No. 148618-32-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 148618-32-0
Chemical Structure| 148618-32-0
Structure of 148618-32-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 148618-32-0 ]

CAS No. :148618-32-0 MDL No. :MFCD00198107
Formula : C48H54N6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YUCBLVFHJWOYDN-SOBQURILSA-N
M.W : 778.98 Pubchem ID :53393503
Synonyms :

Calculated chemistry of [ 148618-32-0 ]

Physicochemical Properties

Num. heavy atoms : 58
Num. arom. heavy atoms : 30
Fraction Csp3 : 0.46
Num. rotatable bonds : 12
Num. H-bond acceptors : 10.0
Num. H-bond donors : 0.0
Molar Refractivity : 236.77
TPSA : 94.96 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 : Yes
Log Kp (skin permeation) : -4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.59
Log Po/w (XLOGP3) : 8.79
Log Po/w (WLOGP) : 7.81
Log Po/w (MLOGP) : 4.89
Log Po/w (SILICOS-IT) : 7.41
Consensus Log Po/w : 7.1

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -9.8
Solubility : 0.000000124 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble
Log S (Ali) : -10.67
Solubility : 0.0000000168 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -12.99
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 8.13

Safety of [ 148618-32-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P273-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H411 Packing Group:N/A
GHS Pictogram:
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