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[ CAS No. 1301706-86-4 ] {[proInfo.proName]}

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Chemical Structure| 1301706-86-4
Chemical Structure| 1301706-86-4
Structure of 1301706-86-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1301706-86-4 ]

CAS No. :1301706-86-4 MDL No. :MFCD01632052
Formula : C20H21NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :BOGQZFFOTLSMMA-KPZWWZAWSA-N
M.W : 355.38 Pubchem ID :51340485
Synonyms :

Calculated chemistry of [ 1301706-86-4 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 95.87
TPSA : 84.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0665 mg/ml ; 0.000187 mol/l
Class : Soluble
Log S (Ali) : -4.42
Solubility : 0.0137 mg/ml ; 0.0000384 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00321 mg/ml ; 0.00000904 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.95

Safety of [ 1301706-86-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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