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[ CAS No. 136030-04-1 ] {[proInfo.proName]}

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Chemical Structure| 136030-04-1
Chemical Structure| 136030-04-1
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Product Details of [ 136030-04-1 ]

CAS No. :136030-04-1 MDL No. :MFCD20489103
Formula : C7H15NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :HXXJMMLIEYAFOZ-ZETCQYMHSA-N
M.W : 129.20 Pubchem ID :853003
Synonyms :

Calculated chemistry of [ 136030-04-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.62
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 16.9 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 136030-04-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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