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

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Chemoinformaics analysis of LABDANOLIC-ACID


Physiochemical Properties
Molecular Weight 324.505 nRot 5
Heavy Atom Molecular Weight 288.217 nRig 12
Exact Molecular Weight 324.266 nRing 2
Solubility: LogS -4.515 nHRing 0
Solubility: LogP 4.508 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 59.8105
nHD 2 BPOL 36.9835
Medicinal Chemistry Properties
QED 0.758
Synth 4.068
Natural Product Likeliness 2.574
NR-PPAR-gamma 0.779
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0
HIA 0.008
CACO-2 -4.925
Distribution
MDCK 0.000019
BBB 0.424
PPB 0.955446
VDSS 0.598
Metabolism
FU 0.0445902
CYP1A2-inh 0.014
CYP1A2-sub 0.393
CYP2c19-inh 0.015
CYP2c19-sub 0.9
CYP2c9-inh 0.158
CYP2c9-sub 0.975
CYP2d6-inh 0.003
CYP2d6-sub 0.319
CYP3a4-inh 0.017
CYP3a4-sub 0.074
Excretion
CL 11.75
T12 0.436
Toxicity
hERG 0.007
Ames 0.006
ROA 0.02
SkinSen 0.134
Carcinogencity 0.024
EI 0.288
Respiratory 0.859
NR-Aromatase 0.035
Antiviral Prediction
Antiviral No
Prediction 0.574536
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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