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

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Chemoinformaics analysis of Parillin


Physiochemical Properties
Molecular Weight 1049.21 nRot 11
Heavy Atom Molecular Weight 964.539 nRig 54
Exact Molecular Weight 1048.55 nRing 10
Solubility: LogS -3.083 nHRing 6
Solubility: LogP 1.336 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 157 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 73 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 6
No. of Carbon atom 51 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 158.825
nHD 12 BPOL 101.629
Medicinal Chemistry Properties
QED 0.101
Synth 7.156
Natural Product Likeliness 2.118
NR-PPAR-gamma 0.191
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.98
HIA 0.999
CACO-2 -6.289
Distribution
MDCK 0.000433139
BBB 0.021
PPB 0.500601
VDSS -0.224
Metabolism
FU 0.128302
CYP1A2-inh 0
CYP1A2-sub 0.255
CYP2c19-inh 0.002
CYP2c19-sub 0.061
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0.002
CYP2d6-sub 0.043
CYP3a4-inh 0.009
CYP3a4-sub 0.004
Excretion
CL 0.396
T12 0.81
Toxicity
hERG 0.938
Ames 0.095
ROA 0.178
SkinSen 0.966
Carcinogencity 0.238
EI 0.009
Respiratory 0.985
NR-Aromatase 0.491
Antiviral Prediction
Antiviral Yes
Prediction 0.854709
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A database of all the medicinal plants having PAN India presence.
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