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

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Chemoinformaics analysis of Chaparrinone


Physiochemical Properties
Molecular Weight 378.421 nRot 0
Heavy Atom Molecular Weight 352.213 nRig 26
Exact Molecular Weight 378.168 nRing 5
Solubility: LogS -4.192 nHRing 2
Solubility: LogP 1.43 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 56.3506
nHD 3 BPOL 31.2914
Medicinal Chemistry Properties
QED 0.465
Synth 6.514
Natural Product Likeliness 3.247
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.838
Pgp-sub 0.214
HIA 0.01
CACO-2 -5.285
Distribution
MDCK 0.0000344
BBB 0.913
PPB 0.446248
VDSS 0.644
Metabolism
FU 0.589898
CYP1A2-inh 0.017
CYP1A2-sub 0.937
CYP2c19-inh 0.017
CYP2c19-sub 0.652
CYP2c9-inh 0.006
CYP2c9-sub 0.038
CYP2d6-inh 0.004
CYP2d6-sub 0.132
CYP3a4-inh 0.103
CYP3a4-sub 0.233
Excretion
CL 2.921
T12 0.515
Toxicity
hERG 0.038
Ames 0.045
ROA 0.782
SkinSen 0.29
Carcinogencity 0.488
EI 0.022
Respiratory 0.949
NR-Aromatase 0.653
Antiviral Prediction
Antiviral Yes
Prediction 0.591326
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A database of all the medicinal plants having PAN India presence.
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