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

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Chemoinformaics analysis of Plaunol D


Physiochemical Properties
Molecular Weight 374.389 nRot 3
Heavy Atom Molecular Weight 352.213 nRig 26
Exact Molecular Weight 374.137 nRing 5
Solubility: LogS -3.244 nHRing 3
Solubility: LogP 0.766 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 53.6834
nHD 3 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.61
Synth 6.547
Natural Product Likeliness 3.124
NR-PPAR-gamma 0.049
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.998
HIA 0.007
CACO-2 -5.391
Distribution
MDCK 0.00000833
BBB 0.582
PPB 0.481771
VDSS 0.533
Metabolism
FU 0.596126
CYP1A2-inh 0.008
CYP1A2-sub 0.14
CYP2c19-inh 0.018
CYP2c19-sub 0.086
CYP2c9-inh 0.013
CYP2c9-sub 0.033
CYP2d6-inh 0.011
CYP2d6-sub 0.174
CYP3a4-inh 0.081
CYP3a4-sub 0.204
Excretion
CL 6.342
T12 0.656
Toxicity
hERG 0.038
Ames 0.044
ROA 0.97
SkinSen 0.078
Carcinogencity 0.953
EI 0.024
Respiratory 0.987
NR-Aromatase 0.497
Antiviral Prediction
Antiviral No
Prediction 0.569352
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