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[ CAS No. 1999-64-0 ] {[proInfo.proName]}

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Chemical Structure| 1999-64-0
Chemical Structure| 1999-64-0
Structure of 1999-64-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1999-64-0 ]

CAS No. :1999-64-0 MDL No. :MFCD07368645
Formula : C12H12O Boiling Point : -
Linear Structure Formula :- InChI Key :UMFMPNDTINUJER-UHFFFAOYSA-N
M.W : 172.22 Pubchem ID :20541757
Synonyms :

Calculated chemistry of [ 1999-64-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.74
TPSA : 20.23 ?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) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 3.64
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.034 mg/ml ; 0.000198 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0304 mg/ml ; 0.000176 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.00893 mg/ml ; 0.0000519 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.0

Safety of [ 1999-64-0 ]

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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