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[ CAS No. 2397-00-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2397-00-4
Chemical Structure| 2397-00-4
Structure of 2397-00-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2397-00-4 ]

CAS No. :2397-00-4 MDL No. :MFCD00191316
Formula : C30H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OKEZAUMKBWTTCR-AATRIKPKSA-N
M.W : 442.51 Pubchem ID :6436901
Synonyms :

Calculated chemistry of [ 2397-00-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 30
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 137.75
TPSA : 52.06 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.21
Log Po/w (XLOGP3) : 7.93
Log Po/w (WLOGP) : 7.87
Log Po/w (MLOGP) : 5.43
Log Po/w (SILICOS-IT) : 7.91
Consensus Log Po/w : 6.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.97
Solubility : 0.00000476 mg/ml ; 0.0000000108 mol/l
Class : Poorly soluble
Log S (Ali) : -8.87
Solubility : 0.000000592 mg/ml ; 0.0000000013 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.73
Solubility : 0.0000000008 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.82

Safety of [ 2397-00-4 ]

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