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

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Chemoinformaics analysis of 1-UNDECENE


Physiochemical Properties
Molecular Weight 154.297 nRot 8
Heavy Atom Molecular Weight 132.121 nRig 1
Exact Molecular Weight 154.172 nRing 0
Solubility: LogS -5.736 nHRing 0
Solubility: LogP 5.764 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 33.0394
nHD 0 BPOL 22.0706
Medicinal Chemistry Properties
QED 0.361
Synth 1.82
Natural Product Likeliness 0.924
NR-PPAR-gamma 0.032
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.015
Pgp-sub 0
HIA 0.003
CACO-2 -4.49
Distribution
MDCK 0.0000159
BBB 0.98
PPB 0.968847
VDSS 1.367
Metabolism
FU 0.0354428
CYP1A2-inh 0.936
CYP1A2-sub 0.411
CYP2c19-inh 0.62
CYP2c19-sub 0.339
CYP2c9-inh 0.377
CYP2c9-sub 0.91
CYP2d6-inh 0.118
CYP2d6-sub 0.595
CYP3a4-inh 0.475
CYP3a4-sub 0.118
Excretion
CL 5.219
T12 0.224
Toxicity
hERG 0.045
Ames 0.014
ROA 0.039
SkinSen 0.949
Carcinogencity 0.107
EI 0.985
Respiratory 0.361
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.7965
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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