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

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Chemoinformaics analysis of g-Cadinene


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.469 nHRing 0
Solubility: LogP 5.513 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.548
Synth 3.953
Natural Product Likeliness 3.085
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.085
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.449
Distribution
MDCK 0.000016
BBB 0.189
PPB 0.945954
VDSS 2.702
Metabolism
FU 0.0329772
CYP1A2-inh 0.867
CYP1A2-sub 0.654
CYP2c19-inh 0.424
CYP2c19-sub 0.924
CYP2c9-inh 0.615
CYP2c9-sub 0.385
CYP2d6-inh 0.013
CYP2d6-sub 0.209
CYP3a4-inh 0.295
CYP3a4-sub 0.521
Excretion
CL 7.002
T12 0.152
Toxicity
hERG 0.033
Ames 0.015
ROA 0.1
SkinSen 0.042
Carcinogencity 0.084
EI 0.37
Respiratory 0.224
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.907931
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A database of all the medicinal plants having PAN India presence.
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