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

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Chemoinformaics analysis of VINCARUBINE


Physiochemical Properties
Molecular Weight 718.895 nRot 5
Heavy Atom Molecular Weight 668.495 nRig 49
Exact Molecular Weight 718.373 nRing 11
Solubility: LogS -5.799 nHRing 7
Solubility: LogP 4.801 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 1
Base Count 2 No. of Aliphatic Carbocycles Rings 3
Atoms Count 103 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 53 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 5
No. of Carbon atom 43 No. of Saturated Rings 6
No. of Nitrogen atom 4 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 10 APOL 114.362
nHD 0 BPOL 64.2423
Medicinal Chemistry Properties
QED 0.226
Synth 7.596
Natural Product Likeliness 1.82
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.105
HIA 0.035
CACO-2 -5.256
Distribution
MDCK 0.0000172
BBB 0.488
PPB 0.841235
VDSS 1.82
Metabolism
FU 0.126141
CYP1A2-inh 0.019
CYP1A2-sub 0.88
CYP2c19-inh 0.205
CYP2c19-sub 0.973
CYP2c9-inh 0.417
CYP2c9-sub 0.11
CYP2d6-inh 0.898
CYP2d6-sub 0.785
CYP3a4-inh 0.971
CYP3a4-sub 0.964
Excretion
CL 7.097
T12 0.004
Toxicity
hERG 0.55
Ames 0.057
ROA 0.941
SkinSen 0.007
Carcinogencity 0.97
EI 0.004
Respiratory 0.915
NR-Aromatase 0.802
Antiviral Prediction
Antiviral Yes
Prediction 0.88122
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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