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

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Chemoinformaics analysis of 1-OCTADECENE


Physiochemical Properties
Molecular Weight 252.486 nRot 15
Heavy Atom Molecular Weight 216.198 nRig 1
Exact Molecular Weight 252.282 nRing 0
Solubility: LogS -7.126 nHRing 0
Solubility: LogP 8.871 No. of Aliphatic Rings 0
Acid Count 0 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 18 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 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 0 No. of Arom Bond 0
nHA 0 APOL 54.0645
nHD 0 BPOL 36.1155
Medicinal Chemistry Properties
QED 0.216
Synth 1.796
Natural Product Likeliness 0.565
NR-PPAR-gamma 0.135
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.833
Distribution
MDCK 0.00000987
BBB 0.135
PPB 1.00293
VDSS 3.168
Metabolism
FU 0.011032
CYP1A2-inh 0.243
CYP1A2-sub 0.184
CYP2c19-inh 0.369
CYP2c19-sub 0.065
CYP2c9-inh 0.106
CYP2c9-sub 0.946
CYP2d6-inh 0.343
CYP2d6-sub 0.203
CYP3a4-inh 0.408
CYP3a4-sub 0.053
Excretion
CL 4.337
T12 0.056
Toxicity
hERG 0.164
Ames 0.011
ROA 0.026
SkinSen 0.968
Carcinogencity 0.051
EI 0.952
Respiratory 0.29
NR-Aromatase 0.021
Antiviral Prediction
Antiviral Yes
Prediction 0.649809
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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