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[ CAS No. 101385-90-4 ] {[proInfo.proName]}

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Chemical Structure| 101385-90-4
Chemical Structure| 101385-90-4
Structure of 101385-90-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101385-90-4 ]

CAS No. :101385-90-4 MDL No. :MFCD00075485
Formula : C11H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :YQMXOIAIYXXXEE-NSHDSACASA-N
M.W :177.24 Pubchem ID :2733875
Synonyms :
(S)-1-Benzylpyrrolidin-3-ol

Calculated chemistry of [ 101385-90-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.49
TPSA : 23.47 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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.0 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 7.7 mg/ml ; 0.0435 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.645 mg/ml ; 0.00364 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 101385-90-4 ]

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

Application In Synthesis of [ 101385-90-4 ]

* 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 [ 101385-90-4 ]
  • Downstream synthetic route of [ 101385-90-4 ]

[ 101385-90-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 101385-90-4 ]
  • [ 775-16-6 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 9, p. 1419 - 1422
  • 2
  • [ 101385-90-4 ]
  • [ 144043-17-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 22, p. 4205 - 4213
  • 3
  • [ 101385-90-4 ]
  • [ 169749-99-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 22, p. 4205 - 4213
  • 4
  • [ 101385-90-4 ]
  • [ 169749-99-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 22, p. 4205 - 4213
  • 5
  • [ 101385-90-4 ]
  • [ 127423-61-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 4, p. 677 - 690
[2] Journal of Medicinal Chemistry, 1997, vol. 40, # 22, p. 3497 - 3500
  • 6
  • [ 101385-90-4 ]
  • [ 131878-23-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 11, p. 1815 - 1826
  • 7
  • [ 101385-90-4 ]
  • [ 131852-53-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 11, p. 1815 - 1826
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