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[ CAS No. 528-92-7 ] {[proInfo.proName]}

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Chemical Structure| 528-92-7
Chemical Structure| 528-92-7
Structure of 528-92-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 528-92-7 ]

CAS No. :528-92-7 MDL No. :MFCD00210239
Formula : C9H16N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KSUUMAWCGDNLFK-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :10715
Synonyms :
Chemical Name :Allylisopropylacetylurea

Calculated chemistry of [ 528-92-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.56
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.2
TPSA : 72.19 ?2

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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.53
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.0 mg/ml ; 0.0217 mol/l
Class : Very soluble
Log S (Ali) : -2.84
Solubility : 0.265 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.19
Solubility : 11.8 mg/ml ; 0.0641 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 528-92-7 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312+P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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