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[ CAS No. 482-44-0 ] {[proInfo.proName]}

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Chemical Structure| 482-44-0
Chemical Structure| 482-44-0
Structure of 482-44-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 482-44-0 ]

CAS No. :482-44-0 MDL No. :MFCD00016881
Formula : C16H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OLOOJGVNMBJLLR-UHFFFAOYSA-N
M.W : 270.28 Pubchem ID :10212
Synonyms :
Ammidin;Marmelosin;NSC 402949;8-Isopentenyloxypsoralene;8-Isoamylenoxypsoralen;Pentosalen
Chemical Name :9-((3-Methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one

Calculated chemistry of [ 482-44-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.19
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.5
TPSA : 52.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.05
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 3.99
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0268 mg/ml ; 0.0000991 mol/l
Class : Moderately soluble
Log S (Ali) : -4.29
Solubility : 0.0139 mg/ml ; 0.0000516 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.51
Solubility : 0.000833 mg/ml ; 0.00000308 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.22

Safety of [ 482-44-0 ]

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