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[ CAS No. 167015-11-4 ] {[proInfo.proName]}

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Chemical Structure| 167015-11-4
Chemical Structure| 167015-11-4
Structure of 167015-11-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 167015-11-4 ]

CAS No. :167015-11-4 MDL No. :MFCD00151922
Formula : C37H31NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :KLBPUVPNPAJWHZ-UUWRZZSWSA-N
M.W : 585.71 Pubchem ID :7168037
Synonyms :

Calculated chemistry of [ 167015-11-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 30
Fraction Csp3 : 0.14
Num. rotatable bonds : 12
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 170.91
TPSA : 100.93 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.75
Log Po/w (XLOGP3) : 8.01
Log Po/w (WLOGP) : 7.6
Log Po/w (MLOGP) : 5.5
Log Po/w (SILICOS-IT) : 7.14
Consensus Log Po/w : 6.4

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -8.24
Solubility : 0.00000336 mg/ml ; 0.0000000057 mol/l
Class : Poorly soluble
Log S (Ali) : -9.98
Solubility : 0.000000061 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.36
Solubility : 0.0000000003 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.38

Safety of [ 167015-11-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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