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[ CAS No. 91307-40-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 91307-40-3
Chemical Structure| 91307-40-3
Chemical Structure| 91307-40-3
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Product Details of [ 91307-40-3 ]

CAS No. :91307-40-3 MDL No. :MFCD08234606
Formula : C12H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JXPWWZATUWESQH-UHFFFAOYSA-N
M.W : 202.21 Pubchem ID :19091588
Synonyms :

Calculated chemistry of [ 91307-40-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.25
TPSA : 46.53 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.314 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.352 mg/ml ; 0.00174 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0532 mg/ml ; 0.000263 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 91307-40-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 91307-40-3 ]

* 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 [ 91307-40-3 ]
  • Downstream synthetic route of [ 91307-40-3 ]

[ 91307-40-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 186581-53-3 ]
  • [ 2437-16-3 ]
  • [ 91307-40-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 17, p. 5580 - 5588
  • 2
  • [ 83-55-6 ]
  • [ 91307-40-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 17, p. 5580 - 5588
  • 3
  • [ 61735-56-6 ]
  • [ 91307-40-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 17, p. 5580 - 5588
  • 4
  • [ 61735-51-1 ]
  • [ 91307-40-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 17, p. 5580 - 5588
  • 5
  • [ 51934-37-3 ]
  • [ 91307-40-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 17, p. 5580 - 5588
  • 6
  • [ 67-56-1 ]
  • [ 2437-16-3 ]
  • [ 91307-40-3 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 234,237
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