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

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Chemoinformaics analysis of Morellic acid


Physiochemical Properties
Molecular Weight 560.643 nRot 5
Heavy Atom Molecular Weight 524.355 nRig 32
Exact Molecular Weight 560.241 nRing 7
Solubility: LogS -3.05 nHRing 3
Solubility: LogP 6.707 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 77 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 7 APOL 85.5305
nHD 2 BPOL 43.9275
Medicinal Chemistry Properties
QED 0.462
Synth 6.741
Natural Product Likeliness 3.061
NR-PPAR-gamma 0.834
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.319
Pgp-sub 0.002
HIA 0.512
CACO-2 -4.852
Distribution
MDCK 0.0000174
BBB 0.19
PPB 0.99169
VDSS 1.304
Metabolism
FU 0.0230321
CYP1A2-inh 0.045
CYP1A2-sub 0.424
CYP2c19-inh 0.021
CYP2c19-sub 0.73
CYP2c9-inh 0.29
CYP2c9-sub 0.414
CYP2d6-inh 0.12
CYP2d6-sub 0.093
CYP3a4-inh 0.44
CYP3a4-sub 0.725
Excretion
CL 1.078
T12 0.033
Toxicity
hERG 0.025
Ames 0.006
ROA 0.99
SkinSen 0.052
Carcinogencity 0.931
EI 0.006
Respiratory 0.96
NR-Aromatase 0.947
Antiviral Prediction
Antiviral Yes
Prediction 0.851019
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A database of all the medicinal plants having PAN India presence.
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