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[ CAS No. 1196145-21-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1196145-21-7
Chemical Structure| 1196145-21-7
Chemical Structure| 1196145-21-7
Structure of 1196145-21-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1196145-21-7 ]

CAS No. :1196145-21-7 MDL No. :MFCD13189765
Formula : C8H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :NGVYZIIHZNTDSJ-UHFFFAOYSA-N
M.W :133.15 Pubchem ID :57416830
Synonyms :

Calculated chemistry of [ 1196145-21-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.66
TPSA : 22.12 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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.58 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 4.53 mg/ml ; 0.034 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.2
Solubility : 0.838 mg/ml ; 0.0063 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 1196145-21-7 ]

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:
Same Skeleton Products
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