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[ CAS No. 92013-10-0 ] {[proInfo.proName]}

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Chemical Structure| 92013-10-0
Chemical Structure| 92013-10-0
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Product Details of [ 92013-10-0 ]

CAS No. :92013-10-0 MDL No. :MFCD00799578
Formula : C12H14O Boiling Point : -
Linear Structure Formula :- InChI Key :BHZFSMHRFRREQN-UHFFFAOYSA-N
M.W : 174.24 Pubchem ID :5127352
Synonyms :

Calculated chemistry of [ 92013-10-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.91
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.49
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.136 mg/ml ; 0.00078 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.118 mg/ml ; 0.000679 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0146 mg/ml ; 0.0000836 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 92013-10-0 ]

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

Application In Synthesis of [ 92013-10-0 ]

* 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.

  • Downstream synthetic route of [ 92013-10-0 ]

[ 92013-10-0 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 92013-10-0 ]
  • 2-Propyl-indan-1-ol [ No CAS ]
  • 3
  • (+-)-2-hydroxymethyl-1-phenyl-pentanone-(1) [ No CAS ]
  • [ 92013-10-0 ]
  • 4
  • [ 83-33-0 ]
  • n-C3H7X [ No CAS ]
  • [ 92013-10-0 ]
  • 5
  • [ 92013-10-0 ]
  • [ 926-57-8 ]
  • 2-((E)-3-Chloro-but-2-enyl)-2-propyl-indan-1-one [ No CAS ]
  • 6
  • [ 354529-98-9 ]
  • [ 92013-10-0 ]
  • 7
  • [ 92013-10-0 ]
  • [ 540-63-6 ]
  • [ 926925-70-4 ]
  • 8
  • [ 1009-14-9 ]
  • [ 92013-10-0 ]
  • 9
  • [ 92013-10-0 ]
  • [ 926925-74-8 ]
  • 10
  • [ 92013-10-0 ]
  • ethyl 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate [ No CAS ]
  • 11
  • [ 92013-10-0 ]
  • 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid [ No CAS ]
  • 12
  • [ 92013-10-0 ]
  • 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid [ No CAS ]
  • 13
  • [ 92013-10-0 ]
  • C16H24Br2O2 [ No CAS ]
  • 15
  • [ 92013-10-0 ]
  • 2-(3-oxo-butyl)-2-propyl-indan-1-one [ No CAS ]
  • 16
  • [ 92013-10-0 ]
  • 9a-propyl-1,2,9,9a-tetrahydro-fluoren-3-one [ No CAS ]
  • 17
  • [ 92013-10-0 ]
  • 2-Propyl-2-[2-((4R,5R)-2,4,5-trimethyl-[1,3]dioxolan-2-yl)-ethyl]-indan-1-one [ No CAS ]
  • 18
  • [ 92013-10-0 ]
  • [ 92013-11-1 ]
  • 19
  • [ 92013-10-0 ]
  • [ 4229-44-1 ]
  • C13H17NO [ No CAS ]
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