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[ CAS No. 1369851-30-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1369851-30-8
Chemical Structure| 1369851-30-8
Chemical Structure| 1369851-30-8
Structure of 1369851-30-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1369851-30-8 ]

CAS No. :1369851-30-8 MDL No. :MFCD28016548
Formula : C15H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FMGSFZUGHYOLAL-UHFFFAOYSA-N
M.W : 262.30 Pubchem ID :102594223
Synonyms :

Calculated chemistry of [ 1369851-30-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.0
TPSA : 55.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.162 mg/ml ; 0.000617 mol/l
Class : Soluble
Log S (Ali) : -3.97
Solubility : 0.0281 mg/ml ; 0.000107 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.143 mg/ml ; 0.000546 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.22

Safety of [ 1369851-30-8 ]

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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