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

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Chemoinformaics analysis of COPAENE


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 4
Solubility: LogS -5.329 nHRing 0
Solubility: LogP 4.844 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.559
Synth 5.199
Natural Product Likeliness 3.167
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.357
Distribution
MDCK 0.0000141
BBB 0.664
PPB 0.972588
VDSS 3.393
Metabolism
FU 0.02579
CYP1A2-inh 0.323
CYP1A2-sub 0.593
CYP2c19-inh 0.225
CYP2c19-sub 0.933
CYP2c9-inh 0.332
CYP2c9-sub 0.351
CYP2d6-inh 0.018
CYP2d6-sub 0.479
CYP3a4-inh 0.157
CYP3a4-sub 0.42
Excretion
CL 19.832
T12 0.059
Toxicity
hERG 0.027
Ames 0.015
ROA 0.451
SkinSen 0.046
Carcinogencity 0.061
EI 0.029
Respiratory 0.545
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.913264
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A database of all the medicinal plants having PAN India presence.
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