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[ CAS No. 101395-23-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 101395-23-7
Chemical Structure| 101395-23-7
Structure of 101395-23-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 101395-23-7 ]

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Product Details of [ 101395-23-7 ]

CAS No. :101395-23-7 MDL No. :N/A
Formula : C44H27Cl3N4O Boiling Point : -
Linear Structure Formula :- InChI Key :LJDKFVTYJBIMGZ-UHFFFAOYSA-N
M.W : 734.07 Pubchem ID :135869907
Synonyms :

Calculated chemistry of [ 101395-23-7 ]

Physicochemical Properties

Num. heavy atoms : 52
Num. arom. heavy atoms : 34
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 220.52
TPSA : 76.53 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.81
Log Po/w (XLOGP3) : 11.94
Log Po/w (WLOGP) : 8.9
Log Po/w (MLOGP) : 5.71
Log Po/w (SILICOS-IT) : 11.57
Consensus Log Po/w : 8.78

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -12.13
Solubility : 0.0000000005 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -13.55
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -16.55
Solubility : 0.0 mg/ml ; 2.83e-17 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 7.39

Safety of [ 101395-23-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P305+P351+P338-P312-P302+P352-P304+P340-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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