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[ CAS No. 35320-67-3 ] {[proInfo.proName]}

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Chemical Structure| 35320-67-3
Chemical Structure| 35320-67-3
Structure of 35320-67-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 35320-67-3 ]

CAS No. :35320-67-3 MDL No. :MFCD00152133
Formula : C9H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :XBVSGEGNQZAQPM-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :590225
Synonyms :

Calculated chemistry of [ 35320-67-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.29
TPSA : 36.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.258 mg/ml ; 0.00175 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.36 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.124 mg/ml ; 0.000843 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 35320-67-3 ]

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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