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[ CAS No. 40470-68-6 ] {[proInfo.proName]}

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Chemical Structure| 40470-68-6
Chemical Structure| 40470-68-6
Structure of 40470-68-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 40470-68-6 ]

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Product Details of [ 40470-68-6 ]

CAS No. :40470-68-6 MDL No. :MFCD23160777
Formula : C30H26O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HZAWHDJKNZWAAR-YHARCJFQSA-N
M.W : 418.53 Pubchem ID :6441620
Synonyms :

Calculated chemistry of [ 40470-68-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.07
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 135.6
TPSA : 18.46 ?2

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) : -3.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.04
Log Po/w (XLOGP3) : 8.03
Log Po/w (WLOGP) : 7.28
Log Po/w (MLOGP) : 5.87
Log Po/w (SILICOS-IT) : 7.96
Consensus Log Po/w : 6.84

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.59
Solubility : 0.0000108 mg/ml ; 0.0000000259 mol/l
Class : Poorly soluble
Log S (Ali) : -8.27
Solubility : 0.00000224 mg/ml ; 0.0000000054 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.29
Solubility : 0.0000000216 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.29

Safety of [ 40470-68-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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