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

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Chemoinformaics analysis of Preremirol


Physiochemical Properties
Molecular Weight 250.294 nRot 4
Heavy Atom Molecular Weight 232.15 nRig 8
Exact Molecular Weight 250.121 nRing 1
Solubility: LogS -3.161 nHRing 0
Solubility: LogP 3.253 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 38.5903
nHD 2 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.637
Synth 2.564
Natural Product Likeliness 1.97
NR-PPAR-gamma 0.797
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.029
Pgp-sub 0.025
HIA 0.025
CACO-2 -4.684
Distribution
MDCK 0.0000131
BBB 0.079
PPB 0.948417
VDSS 1.124
Metabolism
FU 0.0686619
CYP1A2-inh 0.937
CYP1A2-sub 0.902
CYP2c19-inh 0.613
CYP2c19-sub 0.33
CYP2c9-inh 0.602
CYP2c9-sub 0.851
CYP2d6-inh 0.748
CYP2d6-sub 0.476
CYP3a4-inh 0.261
CYP3a4-sub 0.203
Excretion
CL 13.782
T12 0.691
Toxicity
hERG 0.008
Ames 0.039
ROA 0.47
SkinSen 0.648
Carcinogencity 0.102
EI 0.677
Respiratory 0.62
NR-Aromatase 0.019
Antiviral Prediction
Antiviral Yes
Prediction 0.621474
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A database of all the medicinal plants having PAN India presence.
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