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

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Chemoinformaics analysis of Violanthin


Physiochemical Properties
Molecular Weight 578.523 nRot 4
Heavy Atom Molecular Weight 548.283 nRig 30
Exact Molecular Weight 578.164 nRing 5
Solubility: LogS -3.076 nHRing 3
Solubility: LogP -0.494 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 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 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 76.3218
nHD 10 BPOL 36.1722
Medicinal Chemistry Properties
QED 0.172
Synth 4.823
Natural Product Likeliness 1.831
NR-PPAR-gamma 0.951
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.965
HIA 0.97
CACO-2 -6.3
Distribution
MDCK 0.0000485
BBB 0.151
PPB 0.764165
VDSS 0.929
Metabolism
FU 0.138694
CYP1A2-inh 0.006
CYP1A2-sub 0.021
CYP2c19-inh 0.004
CYP2c19-sub 0.064
CYP2c9-inh 0
CYP2c9-sub 0.517
CYP2d6-inh 0
CYP2d6-sub 0.142
CYP3a4-inh 0.003
CYP3a4-sub 0.003
Excretion
CL 1.169
T12 0.226
Toxicity
hERG 0.015
Ames 0.699
ROA 0.319
SkinSen 0.034
Carcinogencity 0.036
EI 0.004
Respiratory 0.016
NR-Aromatase 0.957
Antiviral Prediction
Antiviral Yes
Prediction 0.841339
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