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[ CAS No. 1956306-32-3 ] {[proInfo.proName]}

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Chemical Structure| 1956306-32-3
Chemical Structure| 1956306-32-3
Structure of 1956306-32-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1956306-32-3 ]

CAS No. :1956306-32-3 MDL No. :MFCD30180252
Formula : C40H52N2O9Si Boiling Point : -
Linear Structure Formula :- InChI Key :RUNIPLKPHHLPHG-UHFFFAOYSA-N
M.W : 732.93 Pubchem ID :121225755
Synonyms :

Calculated chemistry of [ 1956306-32-3 ]

Physicochemical Properties

Num. heavy atoms : 52
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.45
Num. rotatable bonds : 15
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 202.43
TPSA : 130.47 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.5
Log Po/w (XLOGP3) : 5.58
Log Po/w (WLOGP) : 5.47
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 5.16
Consensus Log Po/w : 4.67

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -7.25
Solubility : 0.0000411 mg/ml ; 0.0000000561 mol/l
Class : Poorly soluble
Log S (Ali) : -8.08
Solubility : 0.00000608 mg/ml ; 0.0000000083 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.55
Solubility : 0.0000000208 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 6.9

Safety of [ 1956306-32-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1956306-32-3 ]

Organosilicon

Chemical Structure| 852821-06-8

[ 852821-06-8 ]

(4AS,8aS,9S)-3-(benzyloxy)-4a-((tert-butyldimethylsilyl)oxy)-9-(dimethylamino)-8a,9-dihydronaphtho[2,3-d]isoxazole-4,5(4aH,8H)-dione

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