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[ CAS No. 1181452-14-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1181452-14-1
Chemical Structure| 1181452-14-1
Chemical Structure| 1181452-14-1
Structure of 1181452-14-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1181452-14-1 ]

CAS No. :1181452-14-1 MDL No. :MFCD11933504
Formula : C15H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QYRSNZGYFGYTOP-UHFFFAOYSA-N
M.W : 242.27 Pubchem ID :39232073
Synonyms :

Calculated chemistry of [ 1181452-14-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.3
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 3.41
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 3.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0397 mg/ml ; 0.000164 mol/l
Class : Soluble
Log S (Ali) : -4.07
Solubility : 0.0208 mg/ml ; 0.0000857 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.81
Solubility : 0.00376 mg/ml ; 0.0000155 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 1181452-14-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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