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

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Chemoinformaics analysis of OCTADECENDIOIC ACID


Physiochemical Properties
Molecular Weight 312.45 nRot 17
Heavy Atom Molecular Weight 280.194 nRig 2
Exact Molecular Weight 312.231 nRing 0
Solubility: LogS -3.409 nHRing 0
Solubility: LogP 5.881 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 54.6054
nHD 0 BPOL 35.5746
Medicinal Chemistry Properties
QED 0.353
Synth 1.487
Natural Product Likeliness 0.256
NR-PPAR-gamma 0.978
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.02
CACO-2 -5.478
Distribution
MDCK 0.0000433
BBB 0.005
PPB 0.989721
VDSS 0.448
Metabolism
FU 0.00612645
CYP1A2-inh 0.065
CYP1A2-sub 0.15
CYP2c19-inh 0.02
CYP2c19-sub 0.075
CYP2c9-inh 0.131
CYP2c9-sub 0.995
CYP2d6-inh 0.007
CYP2d6-sub 0.053
CYP3a4-inh 0.003
CYP3a4-sub 0.005
Excretion
CL 1.49
T12 0.769
Toxicity
hERG 0.014
Ames 0.004
ROA 0.01
SkinSen 0.705
Carcinogencity 0.137
EI 0.969
Respiratory 0.516
NR-Aromatase 0.041
Antiviral Prediction
Antiviral No
Prediction 0.541863
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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