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[ CAS No. 187618-60-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 187618-60-6
Chemical Structure| 187618-60-6
Structure of 187618-60-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 187618-60-6 ]

CAS No. :187618-60-6 MDL No. :MFCD00237010
Formula : C34H40N4O7S Boiling Point : -
Linear Structure Formula :- InChI Key :HNICLNKVURBTKV-MUUNZHRXSA-N
M.W : 648.77 Pubchem ID :46737258
Synonyms :

Calculated chemistry of [ 187618-60-6 ]

Physicochemical Properties

Num. heavy atoms : 46
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.38
Num. rotatable bonds : 14
Num. H-bond acceptors : 8.0
Num. H-bond donors : 5.0
Molar Refractivity : 175.3
TPSA : 175.29 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.45
Log Po/w (XLOGP3) : 5.48
Log Po/w (WLOGP) : 5.98
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 5.07
Consensus Log Po/w : 4.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.68
Solubility : 0.000135 mg/ml ; 0.000000209 mol/l
Class : Poorly soluble
Log S (Ali) : -8.92
Solubility : 0.000000782 mg/ml ; 0.0000000012 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.22
Solubility : 0.0000000387 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.65

Safety of [ 187618-60-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-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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