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

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Chemoinformaics analysis of Farnesal


Physiochemical Properties
Molecular Weight 220.356 nRot 7
Heavy Atom Molecular Weight 196.164 nRig 17
Exact Molecular Weight 220.183 nRing 0
Solubility: LogS -0.435 nHRing 0
Solubility: LogP -2.963 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 0 BPOL 24.945
Medicinal Chemistry Properties
QED 0.369
Synth 5.339
Natural Product Likeliness 0.866
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.996
CACO-2 -6.384
Distribution
MDCK 0.000390562
BBB 0.742
PPB 0.0931039
VDSS 0.251
Metabolism
FU 0.719198
CYP1A2-inh 0
CYP1A2-sub 0.051
CYP2c19-inh 0.031
CYP2c19-sub 0.024
CYP2c9-inh 0.001
CYP2c9-sub 0.735
CYP2d6-inh 0.044
CYP2d6-sub 0.07
CYP3a4-inh 0.001
CYP3a4-sub 0.002
Excretion
CL 1.542
T12 0.875
Toxicity
hERG 0.003
Ames 0.024
ROA 0.002
SkinSen 0.145
Carcinogencity 0.061
EI 0.009
Respiratory 0.392
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.789842
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A database of all the medicinal plants having PAN India presence.
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