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

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Chemoinformaics analysis of Cyclotetradecane


Physiochemical Properties
Molecular Weight 196.378 nRot 0
Heavy Atom Molecular Weight 168.154 nRig 14
Exact Molecular Weight 196.219 nRing 1
Solubility: LogS -6.844 nHRing 0
Solubility: LogP 7.412 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 42.0502
nHD 0 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.482
Synth 1
Natural Product Likeliness -0.017
NR-PPAR-gamma 0.202
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.873
Distribution
MDCK 0.0000134
BBB 0.228
PPB 0.977767
VDSS 3.56
Metabolism
FU 0.0146407
CYP1A2-inh 0.406
CYP1A2-sub 0.19
CYP2c19-inh 0.407
CYP2c19-sub 0.062
CYP2c9-inh 0.108
CYP2c9-sub 0.947
CYP2d6-inh 0.169
CYP2d6-sub 0.09
CYP3a4-inh 0.157
CYP3a4-sub 0.046
Excretion
CL 3.922
T12 0.086
Toxicity
hERG 0.215
Ames 0.026
ROA 0.038
SkinSen 0.96
Carcinogencity 0.059
EI 0.96
Respiratory 0.825
NR-Aromatase 0.066
Antiviral Prediction
Antiviral Yes
Prediction 0.761796
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A database of all the medicinal plants having PAN India presence.
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