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[ CAS No. 1420794-90-6 ] {[proInfo.proName]}

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Chemical Structure| 1420794-90-6
Chemical Structure| 1420794-90-6
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Product Details of [ 1420794-90-6 ]

CAS No. :1420794-90-6 MDL No. :MFCD22688533
Formula : C10H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DMERZAYEXRFPAW-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :14785277
Synonyms :

Calculated chemistry of [ 1420794-90-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.96
TPSA : 29.46 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.73 mg/ml ; 0.0166 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 10.7 mg/ml ; 0.065 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.03 mg/ml ; 0.0063 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 1420794-90-6 ]

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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