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[ CAS No. 1234615-75-8 ] {[proInfo.proName]}

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Chemical Structure| 1234615-75-8
Chemical Structure| 1234615-75-8
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Product Details of [ 1234615-75-8 ]

CAS No. :1234615-75-8 MDL No. :MFCD15071445
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZEBWGCUXSPBILS-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :56973014
Synonyms :

Calculated chemistry of [ 1234615-75-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.95
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.49 mg/ml ; 0.00848 mol/l
Class : Soluble
Log S (Ali) : -1.85
Solubility : 2.49 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.52 mg/ml ; 0.0143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 1234615-75-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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