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

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Chemoinformaics analysis of Vincoside lactam


Physiochemical Properties
Molecular Weight 498.532 nRot 4
Heavy Atom Molecular Weight 468.292 nRig 33
Exact Molecular Weight 498.2 nRing 6
Solubility: LogS -2.454 nHRing 5
Solubility: LogP 0.986 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 36 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 8 No. of Arom Bond 10
nHA 8 APOL 72.0398
nHD 5 BPOL 38.4522
Medicinal Chemistry Properties
QED 0.383
Synth 4.781
Natural Product Likeliness 2.18
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.665
HIA 0.872
CACO-2 -5.967
Distribution
MDCK 0.0000155
BBB 0.258
PPB 0.733166
VDSS 0.997
Metabolism
FU 0.302944
CYP1A2-inh 0.03
CYP1A2-sub 0.066
CYP2c19-inh 0.031
CYP2c19-sub 0.168
CYP2c9-inh 0.014
CYP2c9-sub 0.163
CYP2d6-inh 0.009
CYP2d6-sub 0.152
CYP3a4-inh 0.07
CYP3a4-sub 0.281
Excretion
CL 1.174
T12 0.764
Toxicity
hERG 0.209
Ames 0.502
ROA 0.785
SkinSen 0.089
Carcinogencity 0.963
EI 0.012
Respiratory 0.98
NR-Aromatase 0.019
Antiviral Prediction
Antiviral Yes
Prediction 0.882934
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