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[ CAS No. 609781-30-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 609781-30-8
Chemical Structure| 609781-30-8
Chemical Structure| 609781-30-8
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Product Details of [ 609781-30-8 ]

CAS No. :609781-30-8 MDL No. :MFCD08061080
Formula : C12H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CFJXVQFODGXUOM-UHFFFAOYSA-N
M.W :220.27 Pubchem ID :18445306
Synonyms :

Calculated chemistry of [ 609781-30-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 64.86
TPSA : 64.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 0.54
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 3.14 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -1.83
Solubility : 3.29 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.251 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 609781-30-8 ]

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:
Same Skeleton Products
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