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[ CAS No. 110990-07-3 ] {[proInfo.proName]}

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Chemical Structure| 110990-07-3
Chemical Structure| 110990-07-3
Structure of 110990-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 110990-07-3 ]

CAS No. :110990-07-3 MDL No. :MFCD00065663
Formula : C29H30N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :KRULQRVJXQQPQH-AREMUKBSSA-N
M.W :502.56 Pubchem ID :40488844
Synonyms :
N2-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N6-((benzyloxy)carbonyl)-D-lysine

Calculated chemistry of [ 110990-07-3 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.28
Num. rotatable bonds : 15
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 138.17
TPSA : 113.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.11
Log Po/w (XLOGP3) : 4.97
Log Po/w (WLOGP) : 4.92
Log Po/w (MLOGP) : 3.18
Log Po/w (SILICOS-IT) : 4.4
Consensus Log Po/w : 4.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.46
Solubility : 0.00175 mg/ml ; 0.00000349 mol/l
Class : Moderately soluble
Log S (Ali) : -7.1
Solubility : 0.0000398 mg/ml ; 0.0000000791 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.62
Solubility : 0.00000119 mg/ml ; 0.0000000024 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.63

Safety of [ 110990-07-3 ]

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