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

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Chemoinformaics analysis of CAMPHERENONE


Physiochemical Properties
Molecular Weight 220.356 nRot 3
Heavy Atom Molecular Weight 196.164 nRig 10
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.335 nHRing 0
Solubility: LogP 4.273 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 24.945
Medicinal Chemistry Properties
QED 0.654
Synth 4.65
Natural Product Likeliness 3.007
NR-PPAR-gamma 0.052
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.438
Pgp-sub 0
HIA 0.005
CACO-2 -4.596
Distribution
MDCK 0.0000182
BBB 0.609
PPB 0.949201
VDSS 1.259
Metabolism
FU 0.0421192
CYP1A2-inh 0.157
CYP1A2-sub 0.641
CYP2c19-inh 0.463
CYP2c19-sub 0.947
CYP2c9-inh 0.169
CYP2c9-sub 0.486
CYP2d6-inh 0.021
CYP2d6-sub 0.288
CYP3a4-inh 0.18
CYP3a4-sub 0.523
Excretion
CL 19.39
T12 0.346
Toxicity
hERG 0.014
Ames 0.019
ROA 0.083
SkinSen 0.155
Carcinogencity 0.392
EI 0.863
Respiratory 0.847
NR-Aromatase 0.113
Antiviral Prediction
Antiviral Yes
Prediction 0.866708
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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