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[ CAS No. 90888-62-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 90888-62-3
Chemical Structure| 90888-62-3
Chemical Structure| 90888-62-3
Structure of 90888-62-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90888-62-3 ]

CAS No. :90888-62-3 MDL No. :MFCD05181727
Formula : C10H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RDIZNKNSMGEKKE-UHFFFAOYSA-N
M.W : 160.22 Pubchem ID :11194490
Synonyms :

Calculated chemistry of [ 90888-62-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.87
TPSA : 27.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.08 mg/ml ; 0.00676 mol/l
Class : Soluble
Log S (Ali) : -1.64
Solubility : 3.67 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0123 mg/ml ; 0.0000767 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 90888-62-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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