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

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Chemoinformaics analysis of TETRADEC-1-ENE


Physiochemical Properties
Molecular Weight 196.378 nRot 11
Heavy Atom Molecular Weight 168.154 nRig 2
Exact Molecular Weight 196.219 nRing 0
Solubility: LogS -1.604 nHRing 0
Solubility: LogP 1.446 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 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 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 42.0502
nHD 0 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.438
Synth 3.273
Natural Product Likeliness 1.274
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.182
Distribution
MDCK 0.0000317
BBB 0.996
PPB 0.616149
VDSS 1.216
Metabolism
FU 0.325409
CYP1A2-inh 0.922
CYP1A2-sub 0.721
CYP2c19-inh 0.575
CYP2c19-sub 0.798
CYP2c9-inh 0.227
CYP2c9-sub 0.614
CYP2d6-inh 0.416
CYP2d6-sub 0.397
CYP3a4-inh 0.144
CYP3a4-sub 0.331
Excretion
CL 7.251
T12 0.838
Toxicity
hERG 0.016
Ames 0.142
ROA 0.902
SkinSen 0.923
Carcinogencity 0.827
EI 0.993
Respiratory 0.944
NR-Aromatase 0.121
Antiviral Prediction
Antiviral Yes
Prediction 0.738827
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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