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[ CAS No. 1145-01-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1145-01-3
Chemical Structure| 1145-01-3
Chemical Structure| 1145-01-3
Structure of 1145-01-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1145-01-3 ]

CAS No. :1145-01-3 MDL No. :MFCD00039675
Formula : C15H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JXHKUYQCEJILEI-UHFFFAOYSA-N
M.W : 220.27 Pubchem ID :70840
Synonyms :

Calculated chemistry of [ 1145-01-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.46
TPSA : 28.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 2.89
Log Po/w (SILICOS-IT) : 4.12
Consensus Log Po/w : 3.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0199 mg/ml ; 0.0000904 mol/l
Class : Moderately soluble
Log S (Ali) : -3.83
Solubility : 0.0328 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.28
Solubility : 0.000117 mg/ml ; 0.00000053 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.01

Safety of [ 1145-01-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1145-01-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1145-01-3 ]
  • Downstream synthetic route of [ 1145-01-3 ]

[ 1145-01-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1145-01-3 ]
  • [ 119987-21-2 ]
  • [ 56426-35-8 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2015, vol. 70, # 10, p. 747 - 756
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