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[ CAS No. 87494-13-1 ] {[proInfo.proName]}

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Chemical Structure| 87494-13-1
Chemical Structure| 87494-13-1
Structure of 87494-13-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 87494-13-1 ]

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Product Details of [ 87494-13-1 ]

CAS No. :87494-13-1 MDL No. :MFCD00236839
Formula : C27H29NO4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :JDTOWOURWBDELG-HSZRJFAPSA-N
M.W : 463.59 Pubchem ID :11590774
Synonyms :

Calculated chemistry of [ 87494-13-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.26
Num. rotatable bonds : 11
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 132.6
TPSA : 100.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.4
Log Po/w (XLOGP3) : 5.88
Log Po/w (WLOGP) : 5.58
Log Po/w (MLOGP) : 4.43
Log Po/w (SILICOS-IT) : 4.97
Consensus Log Po/w : 4.85

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.1
Solubility : 0.000371 mg/ml ; 0.000000801 mol/l
Class : Poorly soluble
Log S (Ali) : -7.77
Solubility : 0.00000783 mg/ml ; 0.0000000169 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.23
Solubility : 0.00000273 mg/ml ; 0.0000000059 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.47

Safety of [ 87494-13-1 ]

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