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

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Chemoinformaics analysis of CARAPANAUBINE


Physiochemical Properties
Molecular Weight 428.485 nRot 3
Heavy Atom Molecular Weight 400.261 nRig 27
Exact Molecular Weight 428.195 nRing 5
Solubility: LogS -3.516 nHRing 4
Solubility: LogP 2.069 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 23 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 64.0922
nHD 1 BPOL 39.0498
Medicinal Chemistry Properties
QED 0.738
Synth 4.776
Natural Product Likeliness 1.777
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.969
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.797
Distribution
MDCK 0.0000179
BBB 0.993
PPB 0.789779
VDSS 1.366
Metabolism
FU 0.219983
CYP1A2-inh 0.032
CYP1A2-sub 0.807
CYP2c19-inh 0.134
CYP2c19-sub 0.944
CYP2c9-inh 0.161
CYP2c9-sub 0.235
CYP2d6-inh 0.815
CYP2d6-sub 0.856
CYP3a4-inh 0.844
CYP3a4-sub 0.931
Excretion
CL 10.919
T12 0.378
Toxicity
hERG 0.52
Ames 0.065
ROA 0.695
SkinSen 0.037
Carcinogencity 0.955
EI 0.006
Respiratory 0.944
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.836226
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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