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[ CAS No. 778-48-3 ] 2,3-Dihydrophenanthren-4(1H)-one

Cat. No.: A417455
Chemical Structure| 778-48-3
Chemical Structure| 778-48-3
Structure of 778-48-3 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 100mg $12.00 Inquiry Inquiry
98% 250mg $15.00 Inquiry Inquiry
98% 1g $43.00 Inquiry Inquiry
98% 5g $214.00 Inquiry Inquiry
98% 25g $1069.00 Inquiry Inquiry

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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 778-48-3 ]

CAS No. :778-48-3 MDL No. :MFCD00028857
Formula : C14H12O Boiling Point : No data available
Linear Structure Formula :- InChI Key :HQVRULPLURPAJY-UHFFFAOYSA-N
M.W : 196.24 Pubchem ID :240461
Synonyms :

Calculated chemistry of [ 778-48-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.21
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.8
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 3.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0482 mg/ml ; 0.000245 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.0977 mg/ml ; 0.000498 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.07
Solubility : 0.00165 mg/ml ; 0.00000843 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 778-48-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:
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