OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Vincaleukoblastine


Physiochemical Properties
Molecular Weight 810.989 nRot 7
Heavy Atom Molecular Weight 752.525 nRig 48
Exact Molecular Weight 810.42 nRing 9
Solubility: LogS -4.527 nHRing 6
Solubility: LogP 4.032 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 117 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 59 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 2
No. of Carbon atom 46 No. of Saturated Rings 3
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 12 APOL 127.112
nHD 3 BPOL 73.434
Medicinal Chemistry Properties
QED 0.18
Synth 7.152
Natural Product Likeliness 1.533
NR-PPAR-gamma 0.149
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.973
HIA 0.929
CACO-2 -5.368
Distribution
MDCK 0.0000235
BBB 0.294
PPB 0.868045
VDSS 2.517
Metabolism
FU 0.139409
CYP1A2-inh 0.002
CYP1A2-sub 0.98
CYP2c19-inh 0.029
CYP2c19-sub 0.929
CYP2c9-inh 0.053
CYP2c9-sub 0.181
CYP2d6-inh 0.921
CYP2d6-sub 0.872
CYP3a4-inh 0.918
CYP3a4-sub 0.936
Excretion
CL 2.321
T12 0.001
Toxicity
hERG 0.929
Ames 0.045
ROA 0.998
SkinSen 0.004
Carcinogencity 0.666
EI 0.004
Respiratory 0.965
NR-Aromatase 0.331
Antiviral Prediction
Antiviral Yes
Prediction 0.902209
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