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

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Chemoinformaics analysis of ISOMYRCENONE


Physiochemical Properties
Molecular Weight 150.221 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 4
Exact Molecular Weight 150.104 nRing 0
Solubility: LogS -3.014 nHRing 0
Solubility: LogP 2.534 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
Medicinal Chemistry Properties
QED 0.444
Synth 3.665
Natural Product Likeliness 1.076
NR-PPAR-gamma 0.909
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.423
Distribution
MDCK 0.0000305
BBB 0.217
PPB 0.884193
VDSS 1.846
Metabolism
FU 0.0596252
CYP1A2-inh 0.819
CYP1A2-sub 0.099
CYP2c19-inh 0.156
CYP2c19-sub 0.813
CYP2c9-inh 0.092
CYP2c9-sub 0.27
CYP2d6-inh 0.006
CYP2d6-sub 0.394
CYP3a4-inh 0.081
CYP3a4-sub 0.222
Excretion
CL 7.139
T12 0.659
Toxicity
hERG 0.011
Ames 0.715
ROA 0.852
SkinSen 0.932
Carcinogencity 0.918
EI 0.989
Respiratory 0.969
NR-Aromatase 0.387
Antiviral Prediction
Antiviral No
Prediction 0.945036
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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