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[ CAS No. 919078-00-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 919078-00-5
Chemical Structure| 919078-00-5
Chemical Structure| 919078-00-5
Structure of 919078-00-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 919078-00-5 ]

CAS No. :919078-00-5 MDL No. :MFCD13191890
Formula : C10H9ClO Boiling Point : -
Linear Structure Formula :- InChI Key :GZWOKGOZBZOPDC-UHFFFAOYSA-N
M.W : 180.63 Pubchem ID :16094774
Synonyms :

Calculated chemistry of [ 919078-00-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.46
TPSA : 17.07 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 2.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.178 mg/ml ; 0.000987 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.386 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0138 mg/ml ; 0.0000762 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 919078-00-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 919078-00-5 ]

* 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 [ 919078-00-5 ]
  • Downstream synthetic route of [ 919078-00-5 ]

[ 919078-00-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 919077-99-9 ]
  • [ 919078-00-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 25, p. 7502 - 7512
  • 2
  • [ 66773-15-7 ]
  • [ 919078-00-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 25, p. 7502 - 7512
  • 3
  • [ 4593-38-8 ]
  • [ 919078-00-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 25, p. 7502 - 7512
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