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

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Chemoinformaics analysis of PILOSANOL C


Physiochemical Properties
Molecular Weight 526.538 nRot 7
Heavy Atom Molecular Weight 496.298 nRig 24
Exact Molecular Weight 526.184 nRing 4
Solubility: LogS -3.265 nHRing 1
Solubility: LogP 4.436 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 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 74.7838
nHD 7 BPOL 34.4362
Medicinal Chemistry Properties
QED 0.177
Synth 4.013
Natural Product Likeliness 1.967
NR-PPAR-gamma 0.875
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.172
Pgp-sub 0.043
HIA 0.594
CACO-2 -6.335
Distribution
MDCK 0.00000708
BBB 0.002
PPB 0.950917
VDSS 0.428
Metabolism
FU 0.0469636
CYP1A2-inh 0.04
CYP1A2-sub 0.858
CYP2c19-inh 0.039
CYP2c19-sub 0.057
CYP2c9-inh 0.619
CYP2c9-sub 0.663
CYP2d6-inh 0.027
CYP2d6-sub 0.21
CYP3a4-inh 0.077
CYP3a4-sub 0.346
Excretion
CL 10.49
T12 0.72
Toxicity
hERG 0.102
Ames 0.129
ROA 0.206
SkinSen 0.959
Carcinogencity 0.027
EI 0.902
Respiratory 0.028
NR-Aromatase 0.651
Antiviral Prediction
Antiviral Yes
Prediction 0.898561
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A database of all the medicinal plants having PAN India presence.
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