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

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Chemoinformaics analysis of DOCOSYL-FERULATE


Physiochemical Properties
Molecular Weight 502.78 nRot 24
Heavy Atom Molecular Weight 448.348 nRig 8
Exact Molecular Weight 502.402 nRing 1
Solubility: LogS -7.171 nHRing 0
Solubility: LogP 10.971 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 90 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 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 92.6548
nHD 1 BPOL 58.5132
Medicinal Chemistry Properties
QED 0.087
Synth 2.356
Natural Product Likeliness 0.422
NR-PPAR-gamma 0.782
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.143
Pgp-sub 0.272
HIA 0.003
CACO-2 -5.23
Distribution
MDCK 0.0000105
BBB 0.008
PPB 1.00663
VDSS 6.037
Metabolism
FU 0.00758516
CYP1A2-inh 0.074
CYP1A2-sub 0.161
CYP2c19-inh 0.216
CYP2c19-sub 0.057
CYP2c9-inh 0.056
CYP2c9-sub 0.987
CYP2d6-inh 0.355
CYP2d6-sub 0.299
CYP3a4-inh 0.231
CYP3a4-sub 0.047
Excretion
CL 5.046
T12 0.124
Toxicity
hERG 0.94
Ames 0.011
ROA 0.02
SkinSen 0.986
Carcinogencity 0.037
EI 0.905
Respiratory 0.74
NR-Aromatase 0.293
Antiviral Prediction
Antiviral Yes
Prediction 0.618826
OSADHI

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