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

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Chemoinformaics analysis of 1-DOCOSENE


Physiochemical Properties
Molecular Weight 308.594 nRot 19
Heavy Atom Molecular Weight 264.242 nRig 1
Exact Molecular Weight 308.344 nRing 0
Solubility: LogS -7.433 nHRing 0
Solubility: LogP 10.454 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 0 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 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 66.0789
nHD 0 BPOL 44.1411
Medicinal Chemistry Properties
QED 0.165
Synth 1.735
Natural Product Likeliness 0.462
NR-PPAR-gamma 0.092
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.033
Distribution
MDCK 0.0000071
BBB 0.033
PPB 1.00713
VDSS 3.915
Metabolism
FU 0.00866378
CYP1A2-inh 0.1
CYP1A2-sub 0.162
CYP2c19-inh 0.237
CYP2c19-sub 0.057
CYP2c9-inh 0.058
CYP2c9-sub 0.959
CYP2d6-inh 0.257
CYP2d6-sub 0.112
CYP3a4-inh 0.287
CYP3a4-sub 0.034
Excretion
CL 4.341
T12 0.026
Toxicity
hERG 0.228
Ames 0.012
ROA 0.021
SkinSen 0.976
Carcinogencity 0.036
EI 0.938
Respiratory 0.229
NR-Aromatase 0.036
Antiviral Prediction
Antiviral No
Prediction 0.684742
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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