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

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Chemoinformaics analysis of Cyclodecene


Physiochemical Properties
Molecular Weight 138.254 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 10
Exact Molecular Weight 138.141 nRing 1
Solubility: LogS -4.781 nHRing 0
Solubility: LogP 5.057 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 0 No. of Arom Bond 0
nHA 0 APOL 28.7023
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.448
Synth 2.393
Natural Product Likeliness 0.376
NR-PPAR-gamma 0.2
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.517
Distribution
MDCK 0.0000175
BBB 0.77
PPB 0.964351
VDSS 3.731
Metabolism
FU 0.0393936
CYP1A2-inh 0.966
CYP1A2-sub 0.225
CYP2c19-inh 0.59
CYP2c19-sub 0.083
CYP2c9-inh 0.364
CYP2c9-sub 0.931
CYP2d6-inh 0.059
CYP2d6-sub 0.446
CYP3a4-inh 0.144
CYP3a4-sub 0.076
Excretion
CL 6.27
T12 0.253
Toxicity
hERG 0.052
Ames 0.019
ROA 0.037
SkinSen 0.957
Carcinogencity 0.292
EI 0.985
Respiratory 0.318
NR-Aromatase 0.049
Antiviral Prediction
Antiviral No
Prediction 0.921347
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A database of all the medicinal plants having PAN India presence.
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