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[ CAS No. 1301706-79-5 ]

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Chemical Structure| 1301706-79-5
Chemical Structure| 1301706-79-5
Structure of 1301706-79-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1301706-79-5 ]

CAS No. :1301706-79-5 MDL No. :
Formula : C26H25NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :IYYLJDCIQNUTTJ-XMMPIXPASA-N
M.W :431.48 g/mol Pubchem ID :51340579
Synonyms :

Calculated chemistry of [ 1301706-79-5 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.23
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 120.36
TPSA : 84.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 4.39
Log Po/w (WLOGP) : 4.43
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 4.39
Consensus Log Po/w : 3.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.97
Solubility : 0.00461 mg/ml ; 0.0000107 mol/l
Class : Moderately soluble
Log S (Ali) : -5.89
Solubility : 0.000557 mg/ml ; 0.00000129 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.89
Solubility : 0.00000557 mg/ml ; 0.0000000129 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.12

Safety of [ 1301706-79-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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