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[ CAS No. 856925-71-8 ] {[proInfo.proName]}

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Chemical Structure| 856925-71-8
Chemical Structure| 856925-71-8
Structure of 856925-71-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 856925-71-8 ]

CAS No. :856925-71-8 MDL No. :MFCD08460907
Formula : C18H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LZAXPYOBKSJSEX-GOSISDBHSA-N
M.W : 292.33 Pubchem ID :5287792
Synonyms :
(S)-Blebbistatin;(S)-(-)-Blebbistatin;Blebbistatin;(–)-Blebbistatin

Calculated chemistry of [ 856925-71-8 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.58
TPSA : 52.9 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0975 mg/ml ; 0.000334 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.226 mg/ml ; 0.000774 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.35
Solubility : 0.00131 mg/ml ; 0.0000045 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.56

Safety of [ 856925-71-8 ]

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