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[ CAS No. 95883-10-6 ] {[proInfo.proName]}

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Chemical Structure| 95883-10-6
Chemical Structure| 95883-10-6
Structure of 95883-10-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 95883-10-6 ]

CAS No. :95883-10-6 MDL No. :MFCD00014377
Formula : C11H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FAIBVLSPNAHVSQ-AATRIKPKSA-N
M.W : 176.21 Pubchem ID :7019632
Synonyms :

Calculated chemistry of [ 95883-10-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.04
TPSA : 37.3 ?2

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) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.1 mg/ml ; 0.000567 mol/l
Class : Soluble
Log S (Ali) : -3.8
Solubility : 0.0279 mg/ml ; 0.000158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.411 mg/ml ; 0.00233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 95883-10-6 ]

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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