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

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Chemoinformaics analysis of METHYL-PERILLATE


Physiochemical Properties
Molecular Weight 180.247 nRot 2
Heavy Atom Molecular Weight 164.119 nRig 8
Exact Molecular Weight 180.115 nRing 1
Solubility: LogS -2.615 nHRing 0
Solubility: LogP 2.598 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.6427
nHD 0 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.481
Synth 3.924
Natural Product Likeliness 1.506
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.341
Distribution
MDCK 0.0000275
BBB 0.996
PPB 0.29806
VDSS 1.094
Metabolism
FU 0.639656
CYP1A2-inh 0.446
CYP1A2-sub 0.909
CYP2c19-inh 0.302
CYP2c19-sub 0.859
CYP2c9-inh 0.034
CYP2c9-sub 0.264
CYP2d6-inh 0.016
CYP2d6-sub 0.868
CYP3a4-inh 0.335
CYP3a4-sub 0.297
Excretion
CL 9.425
T12 0.447
Toxicity
hERG 0.009
Ames 0.022
ROA 0.039
SkinSen 0.077
Carcinogencity 0.212
EI 0.632
Respiratory 0.817
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.753699
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A database of all the medicinal plants having PAN India presence.
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