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

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Chemoinformaics analysis of (+)-CUPARENE


Physiochemical Properties
Molecular Weight 202.341 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 202.172 nRing 2
Solubility: LogS -6.131 nHRing 0
Solubility: LogP 5.496 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 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 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 39.7194
nHD 0 BPOL 22.0706
Medicinal Chemistry Properties
QED 0.63
Synth 2.761
Natural Product Likeliness 1.226
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.807
Pgp-sub 0
HIA 0.006
CACO-2 -4.597
Distribution
MDCK 0.0000115
BBB 0.141
PPB 0.975795
VDSS 2.776
Metabolism
FU 0.0453075
CYP1A2-inh 0.44
CYP1A2-sub 0.928
CYP2c19-inh 0.673
CYP2c19-sub 0.954
CYP2c9-inh 0.366
CYP2c9-sub 0.821
CYP2d6-inh 0.197
CYP2d6-sub 0.883
CYP3a4-inh 0.63
CYP3a4-sub 0.576
Excretion
CL 5.864
T12 0.072
Toxicity
hERG 0.146
Ames 0.021
ROA 0.124
SkinSen 0.616
Carcinogencity 0.147
EI 0.987
Respiratory 0.498
NR-Aromatase 0.06
Antiviral Prediction
Antiviral Yes
Prediction 0.803098
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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