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[ CAS No. 79902-63-9 ] {[proInfo.proName]}

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Chemical Structure| 79902-63-9
Chemical Structure| 79902-63-9
Structure of 79902-63-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 79902-63-9 ]

CAS No. :79902-63-9 MDL No. :MFCD00072007
Formula : C25H38O5 Boiling Point : -
Linear Structure Formula :- InChI Key :RYMZZMVNJRMUDD-HGQWONQESA-N
M.W : 418.57 Pubchem ID :54454
Synonyms :
MK 733;SVA
Chemical Name :(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

Calculated chemistry of [ 79902-63-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.76
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 118.47
TPSA : 72.83 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.74
Log Po/w (XLOGP3) : 4.68
Log Po/w (WLOGP) : 4.59
Log Po/w (MLOGP) : 3.77
Log Po/w (SILICOS-IT) : 3.77
Consensus Log Po/w : 4.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.92
Solubility : 0.00501 mg/ml ; 0.000012 mol/l
Class : Moderately soluble
Log S (Ali) : -5.94
Solubility : 0.000484 mg/ml ; 0.00000116 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.115 mg/ml ; 0.000274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.8

Safety of [ 79902-63-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P202-P280-P312-P405-P501 UN#:N/A
Hazard Statements:H303-H361 Packing Group:N/A
GHS Pictogram:
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