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[ CAS No. 738606-24-1 ] {[proInfo.proName]}

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Chemical Structure| 738606-24-1
Chemical Structure| 738606-24-1
Structure of 738606-24-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 738606-24-1 ]

CAS No. :738606-24-1 MDL No. :MFCD04113665
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JFPLLJRLBHIJPS-SECBINFHSA-N
M.W : 190.20 Pubchem ID :1491713
Synonyms :
Chemical Name :(R)-3-Amino-3-(4-cyanophenyl)propanoic acid

Calculated chemistry of [ 738606-24-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.22
TPSA : 87.11 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : -1.68
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.08
Solubility : 158.0 mg/ml ; 0.832 mol/l
Class : Very soluble
Log S (Ali) : 0.36
Solubility : 439.0 mg/ml ; 2.31 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.95
Solubility : 2.11 mg/ml ; 0.0111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 738606-24-1 ]

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:
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