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[ CAS No. 2041-14-7 ] {[proInfo.proName]}

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Chemical Structure| 2041-14-7
Chemical Structure| 2041-14-7
Structure of 2041-14-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2041-14-7 ]

CAS No. :2041-14-7 MDL No. :MFCD00008182
Formula : C2H8NO3P Boiling Point : -
Linear Structure Formula :H2PO3CH2CH2NH2 InChI Key :-
M.W : 125.06 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 2041-14-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 25.42
TPSA : 93.36 ?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) : -10.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.15
Log Po/w (XLOGP3) : -4.82
Log Po/w (WLOGP) : -0.88
Log Po/w (MLOGP) : -1.81
Log Po/w (SILICOS-IT) : -1.44
Consensus Log Po/w : -1.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 2.55
Solubility : 44700.0 mg/ml ; 357.0 mol/l
Class : Highly soluble
Log S (Ali) : 3.49
Solubility : 386000.0 mg/ml ; 3090.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.84
Solubility : 873.0 mg/ml ; 6.98 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.26

Safety of [ 2041-14-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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