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

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Chemoinformaics analysis of Trilobine


Physiochemical Properties
Molecular Weight 562.666 nRot 2
Heavy Atom Molecular Weight 528.394 nRig 44
Exact Molecular Weight 562.247 nRing 9
Solubility: LogS -7.902 nHRing 5
Solubility: LogP 6.72 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 42 No. of Aromatic Carbocycles 4
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 5 No. of Arom Bond 24
nHA 7 APOL 87.331
nHD 1 BPOL 45.069
Medicinal Chemistry Properties
QED 0.251
Synth 5.892
Natural Product Likeliness 2.045
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.987
HIA 0.004
CACO-2 -5.726
Distribution
MDCK 0.0000216
BBB 0.058
PPB 0.61585
VDSS 0.765
Metabolism
FU 0.164204
CYP1A2-inh 0.097
CYP1A2-sub 0.95
CYP2c19-inh 0.207
CYP2c19-sub 0.952
CYP2c9-inh 0.052
CYP2c9-sub 0.67
CYP2d6-inh 0.016
CYP2d6-sub 0.955
CYP3a4-inh 0.12
CYP3a4-sub 0.949
Excretion
CL 7.849
T12 0.109
Toxicity
hERG 0.967
Ames 0.136
ROA 0.745
SkinSen 0.726
Carcinogencity 0.049
EI 0.004
Respiratory 0.377
NR-Aromatase 0.608
Antiviral Prediction
Antiviral Yes
Prediction 0.787477
OSADHI

A database of all the medicinal plants having PAN India presence.
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