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[ CAS No. 86541-74-4 ] {[proInfo.proName]}

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Chemical Structure| 86541-74-4
Chemical Structure| 86541-74-4
Structure of 86541-74-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 86541-74-4 ]

CAS No. :86541-74-4 MDL No. :MFCD00895734
Formula : C24H29ClN2O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VPSRQEHTHIMDQM-FKLPMGAJSA-N
M.W : 460.95 Pubchem ID :5362123
Synonyms :
CGS 14824A
Chemical Name :2-((S)-3-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetic acid hydrochloride

Calculated chemistry of [ 86541-74-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.38
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 127.21
TPSA : 95.94 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.112 mg/ml ; 0.000244 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0912 mg/ml ; 0.000198 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.09
Solubility : 0.000377 mg/ml ; 0.000000818 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.08

Safety of [ 86541-74-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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