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

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Chemoinformaics analysis of Cycloneomammein


Physiochemical Properties
Molecular Weight 388.46 nRot 6
Heavy Atom Molecular Weight 360.236 nRig 17
Exact Molecular Weight 388.189 nRing 3
Solubility: LogS -3.701 nHRing 2
Solubility: LogP 4.631 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 60.2222
nHD 2 BPOL 33.2978
Medicinal Chemistry Properties
QED 0.578
Synth 3.936
Natural Product Likeliness 2.177
NR-PPAR-gamma 0.773
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.695
Pgp-sub 0.003
HIA 0.013
CACO-2 -4.704
Distribution
MDCK 0.0000141
BBB 0.027
PPB 0.983379
VDSS 0.689
Metabolism
FU 0.0238323
CYP1A2-inh 0.362
CYP1A2-sub 0.783
CYP2c19-inh 0.286
CYP2c19-sub 0.456
CYP2c9-inh 0.661
CYP2c9-sub 0.865
CYP2d6-inh 0.398
CYP2d6-sub 0.304
CYP3a4-inh 0.323
CYP3a4-sub 0.327
Excretion
CL 5.392
T12 0.259
Toxicity
hERG 0.008
Ames 0.094
ROA 0.825
SkinSen 0.305
Carcinogencity 0.31
EI 0.021
Respiratory 0.183
NR-Aromatase 0.849
Antiviral Prediction
Antiviral Yes
Prediction 0.6583
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A database of all the medicinal plants having PAN India presence.
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