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

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Chemoinformaics analysis of LIGNOCERILIC-ACID


Physiochemical Properties
Molecular Weight 554.501 nRot 10
Heavy Atom Molecular Weight 524.261 nRig 22
Exact Molecular Weight 554.164 nRing 3
Solubility: LogS -1.582 nHRing 2
Solubility: LogP -0.552 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 13 APOL 72.9818
nHD 6 BPOL 41.3802
Medicinal Chemistry Properties
QED 0.144
Synth 4.589
Natural Product Likeliness 1.297
NR-PPAR-gamma 0.567
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.98
HIA 0.991
CACO-2 -6.132
Distribution
MDCK 0.0000992
BBB 0.449
PPB 0.599817
VDSS 0.272
Metabolism
FU 0.383876
CYP1A2-inh 0.006
CYP1A2-sub 0.046
CYP2c19-inh 0.028
CYP2c19-sub 0.046
CYP2c9-inh 0.013
CYP2c9-sub 0.18
CYP2d6-inh 0.024
CYP2d6-sub 0.096
CYP3a4-inh 0.038
CYP3a4-sub 0.032
Excretion
CL 1.613
T12 0.821
Toxicity
hERG 0.013
Ames 0.598
ROA 0.193
SkinSen 0.812
Carcinogencity 0.188
EI 0.008
Respiratory 0.049
NR-Aromatase 0.038
Antiviral Prediction
Antiviral Yes
Prediction 0.763554
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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