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

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Chemoinformaics analysis of Vindoline


Physiochemical Properties
Molecular Weight 456.539 nRot 4
Heavy Atom Molecular Weight 424.283 nRig 25
Exact Molecular Weight 456.226 nRing 5
Solubility: LogS -4.048 nHRing 3
Solubility: LogP 2.508 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 65 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 8 APOL 70.0994
nHD 1 BPOL 42.4666
Medicinal Chemistry Properties
QED 0.541
Synth 4.91
Natural Product Likeliness 2.139
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.141
HIA 0.877
CACO-2 -5.107
Distribution
MDCK 0.0000512
BBB 0.91
PPB 0.600305
VDSS 1.176
Metabolism
FU 0.461665
CYP1A2-inh 0.017
CYP1A2-sub 0.939
CYP2c19-inh 0.093
CYP2c19-sub 0.911
CYP2c9-inh 0.037
CYP2c9-sub 0.284
CYP2d6-inh 0.975
CYP2d6-sub 0.899
CYP3a4-inh 0.727
CYP3a4-sub 0.734
Excretion
CL 1.975
T12 0.012
Toxicity
hERG 0.06
Ames 0.071
ROA 0.962
SkinSen 0.034
Carcinogencity 0.928
EI 0.023
Respiratory 0.97
NR-Aromatase 0.052
Antiviral Prediction
Antiviral Yes
Prediction 0.908015
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