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[ CAS No. 885102-33-0 ] {[proInfo.proName]}

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Chemical Structure| 885102-33-0
Chemical Structure| 885102-33-0
Structure of 885102-33-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 885102-33-0 ]

CAS No. :885102-33-0 MDL No. :MFCD18375158
Formula : C10H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YMSRLPJZNWGMAM-HTQZYQBOSA-N
M.W : 201.26 Pubchem ID :53302312
Synonyms :

Calculated chemistry of [ 885102-33-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.75
TPSA : 49.77 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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 5.57 mg/ml ; 0.0277 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 4.05 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.58
Solubility : 52.7 mg/ml ; 0.262 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.02

Safety of [ 885102-33-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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