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[ CAS No. 133676-09-2 ] {[proInfo.proName]}

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Chemical Structure| 133676-09-2
Chemical Structure| 133676-09-2
Structure of 133676-09-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 133676-09-2 ]

CAS No. :133676-09-2 MDL No. :MFCD21603881
Formula : C28H38O5 Boiling Point : -
Linear Structure Formula :- InChI Key :PLGPDUBTEHIWRH-JOCHJYFZSA-N
M.W : 454.60 Pubchem ID :60123248
Synonyms :

Calculated chemistry of [ 133676-09-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.5
Num. rotatable bonds : 17
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 133.3
TPSA : 61.83 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -2.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.93
Log Po/w (XLOGP3) : 8.8
Log Po/w (WLOGP) : 7.38
Log Po/w (MLOGP) : 5.52
Log Po/w (SILICOS-IT) : 7.61
Consensus Log Po/w : 7.05

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.35
Solubility : 0.0000203 mg/ml ; 0.0000000447 mol/l
Class : Poorly soluble
Log S (Ali) : -9.98
Solubility : 0.0000000475 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.16
Solubility : 0.000000314 mg/ml ; 0.0000000007 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.08

Safety of [ 133676-09-2 ]

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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