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[ CAS No. 1177330-29-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1177330-29-8
Chemical Structure| 1177330-29-8
Chemical Structure| 1177330-29-8
Structure of 1177330-29-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1177330-29-8 ]

CAS No. :1177330-29-8 MDL No. :MFCD10002086
Formula : C12H13N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JBMRPCUQTJIHOR-UHFFFAOYSA-N
M.W : 231.25 Pubchem ID :24251849
Synonyms :

Calculated chemistry of [ 1177330-29-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.9
TPSA : 68.01 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.273 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.133 mg/ml ; 0.000573 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.403 mg/ml ; 0.00174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.6

Safety of [ 1177330-29-8 ]

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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