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[ CAS No. 242478-38-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 242478-38-2
Chemical Structure| 242478-38-2
Structure of 242478-38-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 242478-38-2 ]

CAS No. :242478-38-2 MDL No. :MFCD09952287
Formula : C27H32N2O6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RXZMMZZRUPYENV-VROPFNGYSA-N
M.W : 480.55 Pubchem ID :216457
Synonyms :
YM 95
Chemical Name :(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate succinate

Calculated chemistry of [ 242478-38-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.44
Num. rotatable bonds : 7
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 137.96
TPSA : 107.38 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.41
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.31 mg/ml ; 0.000645 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.833 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.3
Solubility : 0.00238 mg/ml ; 0.00000495 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.5

Safety of [ 242478-38-2 ]

Signal Word:Warning Class:
Precautionary Statements:P201-P202-P280-P308+P313-P405-P501 UN#:
Hazard Statements:H361 Packing Group:
GHS Pictogram:
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[ 242478-38-2 ]

Chemical Structure| 242478-37-1

A172890[ 242478-37-1 ]

(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate

Reason: Free-salt

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