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[ CAS No. 135380-30-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 135380-30-2
Chemical Structure| 135380-30-2
Chemical Structure| 135380-30-2
Structure of 135380-30-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135380-30-2 ]

CAS No. :135380-30-2 MDL No. :MFCD13180704
Formula : C7H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 126.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 135380-30-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.8
TPSA : 15.27 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : -0.85
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.53
Solubility : 37.4 mg/ml ; 0.297 mol/l
Class : Very soluble
Log S (Ali) : 0.28
Solubility : 243.0 mg/ml ; 1.92 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.26
Solubility : 6.9 mg/ml ; 0.0547 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 135380-30-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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