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[ CAS No. 1999-46-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1999-46-8
Chemical Structure| 1999-46-8
Chemical Structure| 1999-46-8
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Product Details of [ 1999-46-8 ]

CAS No. :1999-46-8 MDL No. :MFCD00038163
Formula : C8H16N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LIWMQSWFLXEGMA-UHFFFAOYSA-N
M.W : 188.22 Pubchem ID :137276
Synonyms :
Chemical Name :2-(2-Aminopropanamido)-3-methylbutanoic acid

Calculated chemistry of [ 1999-46-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 48.05
TPSA : 92.42 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) : -9.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : -2.96
Log Po/w (WLOGP) : -0.44
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : -0.57
Consensus Log Po/w : -0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.19
Solubility : 2900.0 mg/ml ; 15.4 mol/l
Class : Highly soluble
Log S (Ali) : 1.58
Solubility : 7150.0 mg/ml ; 38.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.2
Solubility : 117.0 mg/ml ; 0.624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 1999-46-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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