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

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Chemoinformaics analysis of HEXADECATRIENOIC-ACID


Physiochemical Properties
Molecular Weight 338.224 nRot 3
Heavy Atom Molecular Weight 328.144 nRig 14
Exact Molecular Weight 338.027 nRing 2
Solubility: LogS -1.18 nHRing 0
Solubility: LogP 0.944 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 8 APOL 38.0679
nHD 8 BPOL 11.7681
Medicinal Chemistry Properties
QED 0.373
Synth 2.742
Natural Product Likeliness 0.764
NR-PPAR-gamma 0.175
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.014
HIA 0.988
CACO-2 -6.516
Distribution
MDCK 0.00000371
BBB 0.013
PPB 0.950277
VDSS 0.504
Metabolism
FU 0.106057
CYP1A2-inh 0.01
CYP1A2-sub 0.02
CYP2c19-inh 0.015
CYP2c19-sub 0.024
CYP2c9-inh 0.195
CYP2c9-sub 0.021
CYP2d6-inh 0
CYP2d6-sub 0.061
CYP3a4-inh 0.005
CYP3a4-sub 0.002
Excretion
CL 4.245
T12 0.973
Toxicity
hERG 0.016
Ames 0.04
ROA 0.004
SkinSen 0.775
Carcinogencity 0.008
EI 0.733
Respiratory 0.328
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.60918
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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