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

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Chemoinformaics analysis of BETA-FARNESOL


Physiochemical Properties
Molecular Weight 220.356 nRot 7
Heavy Atom Molecular Weight 196.164 nRig 4
Exact Molecular Weight 220.183 nRing 0
Solubility: LogS -3.46 nHRing 0
Solubility: LogP 4.827 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
Medicinal Chemistry Properties
QED 0.431
Synth 3.182
Natural Product Likeliness 2.359
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.857
Pgp-sub 0
HIA 0.003
CACO-2 -4.586
Distribution
MDCK 0.000013
BBB 0.983
PPB 0.808186
VDSS 2.803
Metabolism
FU 0.0883205
CYP1A2-inh 0.431
CYP1A2-sub 0.157
CYP2c19-inh 0.126
CYP2c19-sub 0.191
CYP2c9-inh 0.056
CYP2c9-sub 0.748
CYP2d6-inh 0.064
CYP2d6-sub 0.211
CYP3a4-inh 0.136
CYP3a4-sub 0.205
Excretion
CL 11.772
T12 0.265
Toxicity
hERG 0.012
Ames 0.028
ROA 0.004
SkinSen 0.962
Carcinogencity 0.853
EI 0.966
Respiratory 0.434
NR-Aromatase 0.019
Antiviral Prediction
Antiviral Yes
Prediction 0.788842
OSADHI

A database of all the medicinal plants having PAN India presence.
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