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

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Chemoinformaics analysis of AMYL OLEATE


Physiochemical Properties
Molecular Weight 352.603 nRot 19
Heavy Atom Molecular Weight 308.251 nRig 2
Exact Molecular Weight 352.334 nRing 0
Solubility: LogS -7.127 nHRing 0
Solubility: LogP 8.97 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 69.3529
nHD 0 BPOL 46.7451
Medicinal Chemistry Properties
QED 0.135
Synth 2.159
Natural Product Likeliness 0.574
NR-PPAR-gamma 0.092
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.009
HIA 0.003
CACO-2 -4.83
Distribution
MDCK 0.000013
BBB 0.045
PPB 0.977623
VDSS 3.318
Metabolism
FU 0.0175137
CYP1A2-inh 0.295
CYP1A2-sub 0.165
CYP2c19-inh 0.374
CYP2c19-sub 0.055
CYP2c9-inh 0.15
CYP2c9-sub 0.94
CYP2d6-inh 0.286
CYP2d6-sub 0.053
CYP3a4-inh 0.399
CYP3a4-sub 0.041
Excretion
CL 6.318
T12 0.128
Toxicity
hERG 0.313
Ames 0.004
ROA 0.017
SkinSen 0.974
Carcinogencity 0.095
EI 0.957
Respiratory 0.597
NR-Aromatase 0.227
Antiviral Prediction
Antiviral No
Prediction 0.5607
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A database of all the medicinal plants having PAN India presence.
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