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[ CAS No. 105628-07-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 105628-07-7
Chemical Structure| 105628-07-7
Structure of 105628-07-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 105628-07-7 ]

CAS No. :105628-07-7 MDL No. :
Formula : C14H18ClN3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :LFVPBERIVUNMGV-UHFFFAOYSA-N
M.W : 327.83 Pubchem ID :163751
Synonyms :
HA-1077 Hydrochloride;AT-877 Hydrochloride;Fasudil HCl

Calculated chemistry of [ 105628-07-7 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.44
TPSA : 70.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.209 mg/ml ; 0.000638 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.462 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.0132 mg/ml ; 0.0000403 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.72

Safety of [ 105628-07-7 ]

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 [ 105628-07-7 ]

* 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 [ 105628-07-7 ]
  • Downstream synthetic route of [ 105628-07-7 ]

[ 105628-07-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 103745-39-7 ]
  • [ 105628-07-7 ]
Reference: [1] Patent: EP1726306, 2006, A1, . Location in patent: Page/Page column 5
  • 2
  • [ 505-66-8 ]
  • [ 84468-15-5 ]
  • [ 105628-07-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 3, p. 770 - 773
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