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[ CAS No. 129497-78-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 129497-78-5
Chemical Structure| 129497-78-5
Structure of 129497-78-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129497-78-5 ]

CAS No. :129497-78-5 MDL No. :MFCD28098202
Formula : - Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : - Pubchem ID :-
Synonyms :
CL 318952;BPD-MA;DB00460, CL 318952, BPD-MA, BpdMA, Benzoporphyrin D, Benzoporphyrin derivative monoacid ring A, Verteporfin, Visudyne.

Calculated chemistry of [ 129497-78-5 ]

Physicochemical Properties

Num. heavy atoms : 53
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.32
Num. rotatable bonds : 12
Num. H-bond acceptors : 10.0
Num. H-bond donors : 3.0
Molar Refractivity : 210.2
TPSA : 172.5 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.75
Log Po/w (XLOGP3) : 4.86
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 8.44
Consensus Log Po/w : 4.67

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -6.71
Solubility : 0.000141 mg/ml ; 0.000000197 mol/l
Class : Poorly soluble
Log S (Ali) : -8.22
Solubility : 0.00000436 mg/ml ; 0.0000000061 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.85
Solubility : 0.00000102 mg/ml ; 0.0000000014 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 8.76

Safety of [ 129497-78-5 ]

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:
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