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

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Chemoinformaics analysis of ROTUNDENE


Physiochemical Properties
Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 204.188 nRing 4
Solubility: LogS -5.857 nHRing 0
Solubility: LogP 5.119 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 2 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 0.513
Synth 5.064
Natural Product Likeliness 3.002
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.02
Pgp-sub 0
HIA 0.005
CACO-2 -4.607
Distribution
MDCK 0.0000113
BBB 0.632
PPB 0.97891
VDSS 2.891
Metabolism
FU 0.0240372
CYP1A2-inh 0.415
CYP1A2-sub 0.792
CYP2c19-inh 0.353
CYP2c19-sub 0.947
CYP2c9-inh 0.415
CYP2c9-sub 0.531
CYP2d6-inh 0.066
CYP2d6-sub 0.855
CYP3a4-inh 0.671
CYP3a4-sub 0.581
Excretion
CL 15.724
T12 0.091
Toxicity
hERG 0.045
Ames 0.007
ROA 0.044
SkinSen 0.7
Carcinogencity 0.154
EI 0.24
Respiratory 0.553
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.895709
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A database of all the medicinal plants having PAN India presence.
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