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[ CAS No. 1268488-70-5 ] {[proInfo.proName]}

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Chemical Structure| 1268488-70-5
Chemical Structure| 1268488-70-5
Structure of 1268488-70-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1268488-70-5 ]

CAS No. :1268488-70-5 MDL No. :MFCD11041130
Formula : C22H42O13 Boiling Point : -
Linear Structure Formula :- InChI Key :MZPXCHJGEDEJHQ-UHFFFAOYSA-N
M.W : 514.56 Pubchem ID :51340936
Synonyms :

Calculated chemistry of [ 1268488-70-5 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 30
Num. H-bond acceptors : 13.0
Num. H-bond donors : 2.0
Molar Refractivity : 121.18
TPSA : 157.67 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) : -10.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.89
Log Po/w (XLOGP3) : -2.11
Log Po/w (WLOGP) : 0.09
Log Po/w (MLOGP) : -2.49
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 0.7

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 0.28
Solubility : 978.0 mg/ml ; 1.9 mol/l
Class : Highly soluble
Log S (Ali) : -0.67
Solubility : 109.0 mg/ml ; 0.212 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.033 mg/ml ; 0.0000641 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.26

Safety of [ 1268488-70-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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