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

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Chemoinformaics analysis of PLEUCHIOL


Physiochemical Properties
Molecular Weight 412.702 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 20
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.976 nHRing 0
Solubility: LogP 7.408 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 81.2381
nHD 1 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.441
Synth 4.771
Natural Product Likeliness 2.651
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.203
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.678
Distribution
MDCK 0.00000776
BBB 0.697
PPB 0.987253
VDSS 1.642
Metabolism
FU 0.0160614
CYP1A2-inh 0.048
CYP1A2-sub 0.526
CYP2c19-inh 0.088
CYP2c19-sub 0.959
CYP2c9-inh 0.109
CYP2c9-sub 0.233
CYP2d6-inh 0.016
CYP2d6-sub 0.475
CYP3a4-inh 0.284
CYP3a4-sub 0.859
Excretion
CL 13.779
T12 0.01
Toxicity
hERG 0.013
Ames 0.019
ROA 0.168
SkinSen 0.025
Carcinogencity 0.05
EI 0.009
Respiratory 0.24
NR-Aromatase 0.039
Antiviral Prediction
Antiviral No
Prediction 0.70888
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A database of all the medicinal plants having PAN India presence.
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