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[ CAS No. 32870-98-7 ] {[proInfo.proName]}

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Chemical Structure| 32870-98-7
Chemical Structure| 32870-98-7
Structure of 32870-98-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 32870-98-7 ]

CAS No. :32870-98-7 MDL No. :MFCD05664210
Formula : C16H10 Boiling Point : -
Linear Structure Formula :C14H9(CCH) InChI Key :FMKVRRYQWWPOAL-UHFFFAOYSA-N
M.W : 202.25 Pubchem ID :182098
Synonyms :

Calculated chemistry of [ 32870-98-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.39
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 4.67
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 5.6
Log Po/w (SILICOS-IT) : 4.73
Consensus Log Po/w : 4.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.68
Solubility : 0.00419 mg/ml ; 0.0000207 mol/l
Class : Moderately soluble
Log S (Ali) : -4.4
Solubility : 0.0081 mg/ml ; 0.0000401 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.84
Solubility : 0.000295 mg/ml ; 0.00000146 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.76

Safety of [ 32870-98-7 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H318-H413 Packing Group:N/A
GHS Pictogram:
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