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[ CAS No. 872511-34-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 872511-34-7
Chemical Structure| 872511-34-7
Structure of 872511-34-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 872511-34-7 ]

CAS No. :872511-34-7 MDL No. :MFCD22123241
Formula : C26H31Cl2N7O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QADPYRIHXKWUSV-UHFFFAOYSA-N
M.W : 560.48 Pubchem ID :53235510
Synonyms :
NVP-BGJ398;BGJ398;​NVP-BGJ398

Calculated chemistry of [ 872511-34-7 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.35
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 159.27
TPSA : 95.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.86
Log Po/w (XLOGP3) : 4.66
Log Po/w (WLOGP) : 4.4
Log Po/w (MLOGP) : 3.18
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 3.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.94
Solubility : 0.000642 mg/ml ; 0.00000114 mol/l
Class : Moderately soluble
Log S (Ali) : -6.38
Solubility : 0.000232 mg/ml ; 0.000000413 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.27
Solubility : 0.00000299 mg/ml ; 0.0000000053 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.16

Safety of [ 872511-34-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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