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

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Chemoinformaics analysis of ROCAGLAMIDE


Physiochemical Properties
Molecular Weight 505.567 nRot 6
Heavy Atom Molecular Weight 474.319 nRig 27
Exact Molecular Weight 505.21 nRing 5
Solubility: LogS -4.9 nHRing 1
Solubility: LogP 3.256 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 7 No. of Arom Bond 18
nHA 7 APOL 75.8146
nHD 2 BPOL 40.6214
Medicinal Chemistry Properties
QED 0.532
Synth 3.987
Natural Product Likeliness 1.243
NR-PPAR-gamma 0.044
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.003
HIA 0.029
CACO-2 -5.143
Distribution
MDCK 0.0000759
BBB 0.35
PPB 0.874413
VDSS 1.007
Metabolism
FU 0.0837291
CYP1A2-inh 0.024
CYP1A2-sub 0.702
CYP2c19-inh 0.232
CYP2c19-sub 0.949
CYP2c9-inh 0.111
CYP2c9-sub 0.467
CYP2d6-inh 0.047
CYP2d6-sub 0.894
CYP3a4-inh 0.935
CYP3a4-sub 0.914
Excretion
CL 9.358
T12 0.038
Toxicity
hERG 0.355
Ames 0.227
ROA 0.876
SkinSen 0.042
Carcinogencity 0.059
EI 0.008
Respiratory 0.634
NR-Aromatase 0.946
Antiviral Prediction
Antiviral Yes
Prediction 0.902445
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A database of all the medicinal plants having PAN India presence.
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