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

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Chemoinformaics analysis of PILOSANOL A


Physiochemical Properties
Molecular Weight 540.565 nRot 7
Heavy Atom Molecular Weight 508.309 nRig 24
Exact Molecular Weight 540.2 nRing 4
Solubility: LogS -3.372 nHRing 1
Solubility: LogP 4.363 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 10 No. of Arom Bond 18
nHA 10 APOL 77.7874
nHD 7 BPOL 36.4426
Medicinal Chemistry Properties
QED 0.171
Synth 4.268
Natural Product Likeliness 2.075
NR-PPAR-gamma 0.889
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.097
Pgp-sub 0.043
HIA 0.17
CACO-2 -6.199
Distribution
MDCK 0.00000731
BBB 0.002
PPB 0.962487
VDSS 0.382
Metabolism
FU 0.0322295
CYP1A2-inh 0.043
CYP1A2-sub 0.875
CYP2c19-inh 0.035
CYP2c19-sub 0.059
CYP2c9-inh 0.619
CYP2c9-sub 0.688
CYP2d6-inh 0.022
CYP2d6-sub 0.207
CYP3a4-inh 0.099
CYP3a4-sub 0.688
Excretion
CL 10.353
T12 0.616
Toxicity
hERG 0.054
Ames 0.086
ROA 0.207
SkinSen 0.958
Carcinogencity 0.023
EI 0.901
Respiratory 0.035
NR-Aromatase 0.775
Antiviral Prediction
Antiviral Yes
Prediction 0.878999
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A database of all the medicinal plants having PAN India presence.
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